1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(heptadecafluorooctanesulfonyl)octane-1-sulfonamide

• ChemBase ID: 96971
• Molecular Formular: C16HF34NO4S2
• Molecular Mass: 981.2591488
• Monoisotopic Mass: 980.880409
• SMILES: S(=O)(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(S(=O)(=O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C16HF34NO4S2/c17-1(18,5(25,26)9(33,34)13(41,42)43)3(21,22)7(29,30)11(37,38)15(47,48)56(52,53)51-57(54,55)16(49,50)12(39,40)8(31,32)4(23,24)2(19,20)6(27,28)10(35,36)14(44,45)46/h51H
• InChIKey: FKDMKFQVVFJJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(heptadecafluorooctanesulfonyl)octane-1-sulfonamide
• IUPAC Traditional name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(heptadecafluorooctanesulfonyl)octane-1-sulfonamide
• Synonyms: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-(perfluorooctylsulphonyl)octane-1-sulphonamide; Bis(perfluorooctylsulphonyl)amine

Database IDs

• CAS Number: 39847-41-1
• MDL Number: MFCD09878368
• PubChem SID: 162083608
• PubChem CID: 11297926

CALCULATED PROPERTIES

• Acid pKa: -0.021952473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 11.636857
• LogD (pH = 7.4): 11.636858
• Log P: 10.728801
• Molar Refractivity: 100.1286 cm^3
• Polarizability: 41.102158 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant