nonafluorobutane-1-sulfonic acid hydrate

• ChemBase ID: 12031
• Molecular Formular: C4H3F9O4S
• Molecular Mass: 318.1148488
• Monoisotopic Mass: 317.96083356
• SMILES: C(S(=O)(=O)O)(C(C(C(F)(F)F)(F)F)(F)F)(F)F.O
• Canonical SMILES: FC(C(C(S(=O)(=O)O)(F)F)(F)F)(C(F)(F)F)F.O
• InChI: InChI=1S/C4HF9O3S.H2O/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h(H,14,15,16);1H2
• InChIKey: JLEQYJCPIAPLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonafluorobutane-1-sulfonic acid hydrate
• IUPAC Traditional name: perfluorobutanesulfonic acid hydrate
• Synonyms: Nonafluorobutanesulfonic acid hydrate; Nonafluorobutanesulphonic acid hydrate 95%

Database IDs

• CAS Number: 375-73-5
• MDL Number: MFCD03410279
• PubChem SID: 160975338
• PubChem CID: 45074793

CALCULATED PROPERTIES

• Acid pKa: -3.314291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2508584
• LogD (pH = 7.4): 0.25085825
• Log P: 2.627257
• Molar Refractivity: 32.3069 cm^3
• Polarizability: 13.286682 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• TSCA Listed: false