2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate

• ChemBase ID: 95140
• Molecular Formular: C9H2F18O3S
• Molecular Mass: 532.1466376
• Monoisotopic Mass: 531.94372288
• SMILES: O(CC(C(C(C(F)(F)C(C(F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(COS(=O)(=O)C(F)(F)F)F
• InChI: InChI=1S/C9H2F18O3S/c10-2(11,1-30-31(28,29)9(25,26)27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24/h1H2
• InChIKey: QUAJSEUQBPUVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl trifluoromethanesulfonate
• Synonyms: 1H,1H-Perfluorooctyl trifluoromethanesulphonate

Database IDs

• CAS Number: 17352-09-9
• MDL Number: MFCD07784316
• PubChem SID: 162081790
• PubChem CID: 11016909

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.6849504
• LogD (pH = 7.4): 6.6849504
• Log P: 6.6849504
• Molar Refractivity: 54.9223 cm^3
• Polarizability: 22.853165 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false