3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid

• ChemBase ID: 99315
• Molecular Formular: C6H5F9O3S
• Molecular Mass: 328.1527288
• Monoisotopic Mass: 327.981569
• SMILES: FC(F)(C(F)(C(F)(F)CCS(=O)(=O)O)F)C(F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(CCS(=O)(=O)O)F
• InChI: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18)
• InChIKey: TXGIGTRUEITPSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid
• Synonyms: 3,3,4,4,5,5,6,6,6-Nonafluorohexane-1-sulphonic acid; 1H,1H,2H,2H-Perfluorohexanesulphonic acid

Database IDs

• PubChem SID: 162105260
• PubChem CID: 20734543

CALCULATED PROPERTIES

• Acid pKa: -2.6396832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1427451
• LogD (pH = 7.4): 0.14274436
• Log P: 2.519143
• Molar Refractivity: 40.5612 cm^3
• Polarizability: 16.516163 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive