ChemSpider 2D Image | Phenylmethylsulfonyl fluoride | C7H7FO2S

Phenylmethylsulfonyl fluoride

  • Molecular FormulaC7H7FO2S
  • Average mass174.193 Da
  • Monoisotopic mass174.015076 Da
  • ChemSpider ID4620

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Phenylmethylsulfonyl fluoride
206-350-2 [EINECS]
2088311 [Beilstein]
329-98-6 [RN]
57KD15003I
Benzenemethanesulfonyl fluoride [ACD/Index Name]
Benzylsulfonyl Fluoride
Fluoride, Phenylmethanesulfonyl
Fluorure de phénylméthanesulfonyle [French] [ACD/IUPAC Name]
Phenylmethanesulfonyl fluoride [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00007424 [DBID]
78830_FLUKA [DBID]
93482_FLUKA [DBID]
AIDS043580 [DBID]
AIDS-043580 [DBID]
BRN 2088311 [DBID]
C06747 [DBID]
CHEBI:8102 [DBID]
NCI60_041962 [DBID]
NCIOpen2_001527 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      25-34 Alfa Aesar B22146
      26-36/37/39-45 Alfa Aesar B22146
      8 Alfa Aesar B22146
      Danger Alfa Aesar B22146
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar B22146
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar B22146
      H301-H314 Alfa Aesar B22146
      P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B22146

    • Target Organs:

      Cysteine Protease inhibitor;Serine Protease inhibitor TargetMol T0789

    • Chemical Class:

      An acyl fluoride with phenylmethanesulfonyl as the acyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8102, CHEBI:8102

    • Bio Activity:

      Cysteine Protease;Serine Protease TargetMol T0789
      Enzymes Tocris Bioscience 4486
      Metabolism/Protease MedChem Express HY-B0496
      Metabolism/Protease; MedChem Express HY-B0496
      Non-selective protease inhibitor; also blocks anandamide metabolism Tocris Bioscience 4486
      Non-selective protease inhibitor; irreversibly sulfonates key active site serine residues in serine proteases, acetylcholinesterases, and thiol proteases. Blocks metabolism of anandamide (Cat. No. 133 9) in a rodent model of cannabimimetic activity. Unstable in water (t1/2 ~ 60 mins at pH 7.5). Brain penetrant. Tocris Bioscience 4486
      Non-selective protease inhibitor; irreversibly sulfonates key active site serine residues in serine proteases, acetylcholinesterases, and thiol proteases. Blocks metabolism of anandamide (Cat. No. 1339) in a rodent model of cannabimimetic activity. Unstable in water (t1/2 ~ 60 mins at pH 7.5). Brain penetrant. Tocris Bioscience 4486
      Other Proteases Tocris Bioscience 4486
      PMSF is an irreversible serine/cysteine protease inhibitor. MedChem Express
      PMSF is an irreversible serine/cysteine protease inhibitor.; Target: Serine/cysteine Protease; PMSF (phenylmethanesulfonyl fluoride) is a serine protease inhibitor commonly used in the preparation of cell lysates. MedChem Express HY-B0496
      PMSF is an irreversible serine/cysteine protease inhibitor.;Target: Serine/cysteine ProteasePMSF (phenylmethanesulfonyl fluoride) is a serine protease inhibitor commonly used in the preparation of cell lysates. As an inhibitor of phosphatidylinositol-specific phospholipase C, PMSF treatment at 2 mM almost completely inhibits carbachol-stimulated inositol incorporation into phosphatidylinositol (PI) of longitudinal smooth muscle of guinea pig ileum, while it has no effect on potassium-stimulated inositol incorporation. In contrast to its specific inhibition of carbachol-stimulated phosphoinositide turnover, PMSF produces a transient inhibition of contraction by both carbachol and potassium [1]. PMSF has been shown to inhibit the addition of ethanolamine phosphate to glycosylphosphatidylinositol (GPI) intermediates in Trypanosoma brucei. PMSF also inhibits the acylation of the inositol residue of GPI intermediates in bloodstream form T. brucei. PMSF inhibits ethanolamine phosphate ad MedChem Express HY-B0496
      Proteases Tocris Bioscience 4486
      Proteases/Proteasome TargetMol T0789
      Proteasome MedChem Express HY-B0496
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 285.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 126.6±21.5 °C
Index of Refraction: 1.522
Molar Refractivity: 40.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.09
ACD/KOC (pH 5.5): 111.63
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.09
ACD/KOC (pH 7.4): 111.63
Polar Surface Area: 43 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 132.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00238  (Modified Grain method)
    MP  (exp database):  92-94 deg C
    Subcooled liquid VP: 0.0106 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  309.7
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10888 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -3.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7927
   Biowin2 (Non-Linear Model)     :   0.9117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8362  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1967
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.41 Pa (0.0106 mm Hg)
  Log Koa (Koawin est  ): 6.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-006 
       Octanol/air (Koa) model:  4.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-005 
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  3.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1303 E-12 cm3/molecule-sec
      Half-Life =     0.882 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  265.3
      Log Koc:  2.424 

 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 = 1.354 (BCF = 22.59)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      124.2  hours   (5.175 days)
    Half-Life from Model Lake :       1466  hours   (61.06 days)

 Removal In Wastewater Treatment:
    Total removal:               4.02  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.57  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.74            21.2         1000       
   Water     26.1            360          1000       
   Soil      72              720          1000       
   Sediment  0.241           3.24e+003    0          
     Persistence Time: 455 hr

Click to predict properties on the Chemicalize site


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