3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid

• ChemBase ID: 99316
• Molecular Formular: C10H5F17O3S
• Molecular Mass: 528.1827544
• Monoisotopic Mass: 527.96879476
• SMILES: FC(F)(C(F)(C(F)(F)CCS(=O)(=O)O)F)C(F)(F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OS(=O)(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30)
• InChIKey: ALVYVCQIFHTIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid
• Synonyms: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecane-1-sulphonic acid; 1H,1H,2H,2H-Perfluorodecanesulphonic acid

Database IDs

• CAS Number: 39108-34-4
• PubChem SID: 162085590
• PubChem CID: 3016044

CALCULATED PROPERTIES

• Acid pKa: -2.6127474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.945316
• LogD (pH = 7.4): 2.9453151
• Log P: 5.321714
• Molar Refractivity: 59.2332 cm^3
• Polarizability: 24.10823 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Corrosive