InChI=1/O2S/c1-3-2

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Search term: RAHZWNYVWXNFOC-UHFFFAOYAT
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Inherent Properties, Identifiers and References

ChemSpider ID:	1087
Empirical Formula:	O₂S
Molecular Weight:	64.0638
Nominal Mass:	64 Da
Average Mass:	64.0638 Da
Monoisotopic Mass:	63.961899 Da

Systematic Name:

sulfur dioxide

SMILES:

O=S=O

InChI:

InChI=1/O2S/c1-3-2

InChIKey:

RAHZWNYVWXNFOC-UHFFFAOYAT

Std. InChI:

InChI=1S/O2S/c1-3-2

Std. InChIKey:

RAHZWNYVWXNFOC-UHFFFAOYSA-N

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Wikipedia Article(s)

Sulfur dioxide (also sulphur dioxide) is the chemical compound with the formula SO₂. It is produced by volcanoes and in various industrial processes. Since coal and petroleum often contain sulfur compounds, their combustion generates sulfur dioxide. Further oxidation of SO₂, usually in the presence of a catalyst such as NO₂, forms H₂SO₄, and thus acid rain. This is one of the causes for concern over the environmental impact of the use of these fuels as power sources. Read more... or Edit at Wikipedia...

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User Data

experimental physchem properties

Melting Point: -73 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 14F

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: -10 C

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Freezing Point: -104F

No description available

Solubility: 10%

No description available

Ionization Potential: 12.30 eV

No description available

Vapor Pressure: 3.2 atm

No description available

miscellaneous

Appearance: Colorless gas with a characteristic, irritating, pungent odor. [Note: A liquid below 14F. Shipped as a liquefied compressed gas.]

Visual appearance of the given substance.

Appearance: colourless gas

Visual appearance of the given substance.

Stability: Stable. Non-corrosive when dry to common materials except zinc;corrosive when wet. Incompatible with strong reducing or oxidizing agents,moisture, zinc and its alloys.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Safety: Safety glasses or face shield; rubber gloves. Suitable ventilation.

See Chemical Safety

First Aid: Eye: Frostbite Skin: Frostbite Breathing: Respiratory support

No description available

Exposure Routes: inhalation, skin and/or eye contact

No description available

Symptoms: Irritation eyes, nose, throat; rhinorrhea (discharge of thin mucus); choking, cough; reflex bronchoconstriction; liquid: frostbite

No description available

Target Organs: Eyes, skin, respiratory system

No description available

Incompatibilities and Reactivities: Powdered alkali metals (such as sodium & potassium), water, ammonia, zinc, aluminum, brass, copper [Note: Reacts with water to form sulfurous acid (H2SO3).]

No description available

Personal protection and Sanitation: Skin: Frostbite Eyes: Frostbite Wash skin: No recommendation Remove: When wet or contaminated (liquid) Change: No recommendation Provide: Frostbite wash

No description available

Exposure Limits: NIOSH REL : TWA 2 ppm (5 mg/m 3 ) ST 5 ppm (13 mg/m 3 ) OSHA PEL ?: TWA 5 ppm (13 mg/m 3 )

No description available

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

231-195-2 [EINECS/ELINCS]

Dioxide, Sulfur

Oxosulfane oxide

Schwefeldioxyd [German]

Siarki dwutlenek [Polish]

sulfane, oxo-, oxide

Sulfur dioxide (SO2)

Sulfur dioxide [UN1079] [Poison gas]

sulfur oxide

Sulfur oxide (SO2)

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	34.14 Å²
Index of Refraction:	1.51	Molar Refractivity:	12.05 cm³
Molar Volume:	40.2 cm³	Polarizability:	4.77 10^-24cm³
Surface Tension:	66.8 dyne/cm	Density:	1.59 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	24.94 kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	2530 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -72 deg C
    BP  (exp database):  -10 deg C
    VP  (exp database):  3.00E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.20 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.07e+005 mg/L (21 deg C)
        Exper. Ref:  VENABLE,CS & FUWA,T (1922)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  107000.00
       Exper. Ref:  VENABLE,CS & FUWA,T (1922)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.406E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.20  (KowWin est)
  Log Kaw used:  -8.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7170
   Biowin2 (Non-Linear Model)     :   0.8908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0576  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7553  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5216
   Biowin6 (MITI Non-Linear Model):   0.6629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4E+005 Pa (3E+003 mm Hg)
  Log Koa (Koawin est  ): 6.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-012 
       Octanol/air (Koa) model:  3.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-010 
       Mackay model           :  6E-010 
       Octanol/air (Koa) model:  3.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0000 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.35E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.989
      Log Koc:  0.476 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.811E+006  hours   (2.005E+005 days)
    Half-Life from Model Lake : 5.249E+007  hours   (2.187E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00229         4.28         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 2, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	ALR2, aldose reductase	1ah3	1.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.97
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.93
Metalloenzymes	ADA, adenosine deaminase	1stw	0.84
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.81
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.45
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.24
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.22
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.12
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.08
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.06
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.02
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.01
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Serine Proteases	Thrombin	1ba8	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00