1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium

C21H16F6O3S2 — CID 22625513

IUPAC1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3H2F6O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(2(5,6)7)3(8,9)13(10,11)12/h1-15H;1H,(H,10,11,12)/q+1;/p-1
InChIKeyYOWQHBFDWHIXML-UHFFFAOYSA-M
MW494.48 g/mol
LogP5.81
Rot. Bonds5

About 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium

1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium (PubChem CID 22625513) has the molecular formula C21H16F6O3S2 and a molecular weight of 494.48 g/mol. Its IUPAC name is 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium
PubChem CID22625513
Molecular FormulaC21H16F6O3S2
Molecular Weight494.48 g/mol
Exact Mass494.04
IUPAC Name1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3H2F6O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(2(5,6)7)3(8,9)13(10,11)12/h1-15H;1H,(H,10,11,12)/q+1;/p-1
InChIKeyYOWQHBFDWHIXML-UHFFFAOYSA-M
XLogP5.81
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Diphenyl sulfone
CID 31386
Benzene, 1,1'-sulfonylbis(4-fluoro-
CID 67842
1-Fluoro-4-(phenylsulphonyl)benzene
CID 67556
3-(4-Phenylsulfanyl-benzenesulfonyl)-cyclohexanethiol
CID 19366867
Sulfonium, triphenyl-, 1,1,1-trifluoromethanesulfonate (1:1)
CID 11729320
Benzene, 1,1'-[cyclopentylidenebis(sulfonyl)]bis-
CID 1380165
Triphenylsulfonium nonafluorobutanesulfonate
CID 16216936
1,1'-(2-Butene-1,2-diyldisulfonyl)dibenzene
CID 886377
1-Propene, 3,3,3-Trifluoro-1,1,2-tris(phenylthio)-
CID 616198
1-Fluoro-2-(phenylsulfonyl)benzene
CID 640913
1-Fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)benzene
CID 11005308
Fluorobis(phenylsulfonyl)methane
CID 16079185

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium (CID 22625513) is 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium is O=S(=O)([O-])C(F)(F)C(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium?
The InChIKey is YOWQHBFDWHIXML-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C3H2F6O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(2(5,6)7)3(8,9)13(10,11)12/h1-15H;1H,(H,10,11,12)/q+1;/p-1.
What are the key properties of 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium?
1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium has a molecular weight of 494.48 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 22625513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).