heptadecafluorooctane-1-sulfonamide

• ChemBase ID: 98810
• Molecular Formular: C8H2F17NO2S
• Molecular Mass: 499.1448344
• Monoisotopic Mass: 498.95347905
• SMILES: FC(C(C(C(C(C(C(C(S(=O)(=O)N)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(S(=O)(=O)N)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)
• InChIKey: RRRXPPIDPYTNJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptadecafluorooctane-1-sulfonamide
• IUPAC Traditional name: perfluorooctanesulfonamide
• Synonyms: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulphonamide; Perfluorooctanesulphonamide; Perfluoroctylsulfonamide; Perfluorooctane sulfonamide; Heptadecafluorooctanesulphonamide; Perfluorooctanesulfonic acid amide; Deethylsulfluramie; FC-99; Perfluorooctanesulfonamide

Database IDs

• CAS Number: 754-91-6
• EC Number: 212-046-0
• MDL Number: MFCD03094345
• PubChem SID: 162085175
• PubChem CID: 69785
• CHEMBL: 1087375
• Chemspider ID: 62984
• Wikipedia Title: Perfluorooctanesulfonamide

CALCULATED PROPERTIES

• Acid pKa: 3.36632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9359546
• LogD (pH = 7.4): 3.9123197
• Log P: 4.854952
• Molar Refractivity: 52.5143 cm^3
• Polarizability: 21.392765 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• Safety Statements: R