3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid

• ChemBase ID: 12093
• Molecular Formular: C8H5F13O3S
• Molecular Mass: 428.1677416
• Monoisotopic Mass: 427.97518188
• SMILES: C(C(C(C(C(CCS(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: OS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)
• InChIKey: VIONGDJUYAYOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid
• Synonyms: 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulphonic acid; 1H,1H,2H,2H-Perfluorooctanesulphonic acid 98%; 1H,1H,2H,2H-Perfluorooctanesulfonic acid

Database IDs

• CAS Number: 27619-97-2
• MDL Number: MFCD00042455
• PubChem SID: 160975400
• PubChem CID: 119688

CALCULATED PROPERTIES

• Acid pKa: -2.7194664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5440304
• LogD (pH = 7.4): 1.5440298
• Log P: 3.9204285
• Molar Refractivity: 49.8972 cm^3
• Polarizability: 20.302975 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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