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1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanesulfonic acid

ChemSpider ID: 67068
Molecular Formula: C₈HF₁₇O₃S
Average mass: 500.129608 Da
Monoisotopic mass: 499.9375 Da
Systematic name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-1-octanesulfonic acid
SMILES and InChIs

SMILES:

FC(F)(C(F)(F)S(=O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Copied

Std. InChI:

InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) Copied

Std. InChIKey:

YFSUTJLHUFNCNZ-UHFFFAOYSA-N Copied
Cite this record
CSID:67068, http://www.chemspider.com/Chemical-Structure.67068.html (accessed 21:42, May 19, 2013) Copied

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

Perfluorooctane sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanesulfonic acid [ACD/IUPAC Name]

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid

1-octanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-

1,1,2,2,3,3,4, 4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-1-octanesulfonic acid

132324-11-9 [RN]

176317-02-5 [RN]

1763-23-1 [RN]

1813859 [Beilstein]

1-Bromo-2,3,4-trifluorobenzene [ACD/IUPAC Name]

More...

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

77283_FLUKA [DBID]

AIDS155899 [DBID]

AIDS-155899 [DBID]

EF 101 [DBID]

FC 95 [DBID]

HSDB 7099 [DBID]

MFCD00042454 [DBID]

NSC18405 [DBID]

NSC18405 (POTASSIUM SALT) [DBID]

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Properties

Experimental data
Predicted - ACD/Labs
Predicted - ChemAxon

Data supplied by datasources and users.

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  90 deg C (90 °C) (Tokyo Chemical Industry Ltd [H0781])
Miscellaneous
- Safety:
  
  WARNING: Irritates lungs, eyes, skin Alfa Aesar

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	4.512	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	1.01	ACD/LogD (pH 7.4):	1.01
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	2.15	ACD/KOC (pH 7.4):	2.15
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	7	Polar Surface Area:	62.75 Å²
Index of Refraction:	1.304	Molar Refractivity:	51.53 cm³
Molar Volume:	272.125 cm³	Polarizability:	20.428 10^-24cm³
Surface Tension:	19.621000289917 dyne/cm	Density:	1.838 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.98
Kinases	EGFr, epidermal growth factor receptor	1m17	0.84
Kinases	TK, thymidine kinase	1kim	0.48
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.45
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.44
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.26
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.24
Serine Proteases	FXa, factor Xa	1f0r	0.05
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.04
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.04
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.04
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.03
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Serine Proteases	Thrombin	1ba8	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Serine Proteases	Trypsin	1bju	0.00

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1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanesulfonic acid

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1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanesulfonic acid

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