1,1,1,4,4,4-hexafluorobutane-2-sulfonate

C4H3F6O3S- — CID 23533131

IUPAC1,1,1,4,4,4-hexafluorobutane-2-sulfonate
SMILESO=S(=O)([O-])C(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O3S/c5-3(6,7)1-2(4(8,9)10)14(11,12)13/h2H,1H2,(H,11,12,13)/p-1
InChIKeyFDRGXCRXZWYXCX-UHFFFAOYSA-M
MW245.12 g/mol
LogP1.41
Rot. Bonds2

About 1,1,1,4,4,4-hexafluorobutane-2-sulfonate

1,1,1,4,4,4-hexafluorobutane-2-sulfonate (PubChem CID 23533131) has the molecular formula C4H3F6O3S- and a molecular weight of 245.12 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2-sulfonate.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2-sulfonate
PubChem CID23533131
Molecular FormulaC4H3F6O3S-
Molecular Weight245.12 g/mol
Exact Mass244.97
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2-sulfonate
SMILESO=S(=O)([O-])C(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O3S/c5-3(6,7)1-2(4(8,9)10)14(11,12)13/h2H,1H2,(H,11,12,13)/p-1
InChIKeyFDRGXCRXZWYXCX-UHFFFAOYSA-M
XLogP1.41
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1,4,4,4-hexafluorobutane-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 1,1,1-trifluorononane-2-sulfonate
CID 139974263
lithium 1,2,2,2-tetrafluoroethanesulfonate
CID 174226191
1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate
CID 140609721
azanium 1,5,5,5-tetrafluoropentane-1-sulfonate
CID 141492353
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171198392
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,11,11,11-icosafluoroundecane-1-sulfonate
CID 141492156
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198393
azanium 1,1,2,2,5,5,5-heptafluoropentane-1-sulfonate
CID 141492025
dimethylazanium;1,5,5,5-tetrafluoropentane-1-sulfonate
CID 141492076
1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium
CID 141492481
potassium 1,8,8,8-tetrafluorooctane-1-sulfonate
CID 141491902
1,1,1-trifluoropentane-2-sulfonamide
CID 114827591

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2-sulfonate?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2-sulfonate (CID 23533131) is 1,1,1,4,4,4-hexafluorobutane-2-sulfonate.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2-sulfonate?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2-sulfonate is O=S(=O)([O-])C(CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2-sulfonate?
The InChIKey is FDRGXCRXZWYXCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4F6O3S/c5-3(6,7)1-2(4(8,9)10)14(11,12)13/h2H,1H2,(H,11,12,13)/p-1.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2-sulfonate?
1,1,1,4,4,4-hexafluorobutane-2-sulfonate has a molecular weight of 245.12 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2-sulfonate is sourced from PubChem (CID 23533131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).