2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-icosafluoro-2,5,8,11,14-pentakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecan-1-ol

• ChemBase ID: 94964
• Molecular Formular: C18H3F35O6
• Molecular Mass: 980.156932
• Monoisotopic Mass: 979.93707552
• SMILES: O(C(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)C(C(OC(C(OC(C(OC(C(F)(F)F)(F)CO)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F
• Canonical SMILES: OCC(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F
• InChI: InChI=1S/C18H3F35O6/c19-2(1-54,8(26,27)28)55-15(46,47)4(22,10(32,33)34)57-17(50,51)6(24,12(38,39)40)59-18(52,53)7(25,13(41,42)43)58-16(48,49)5(23,11(35,36)37)56-14(44,45)3(20,21)9(29,30)31/h54H,1H2
• InChIKey: AUFAGMAKCNOJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-icosafluoro-2,5,8,11,14-pentakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecan-1-ol
• IUPAC Traditional name: 2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-icosafluoro-2,5,8,11,14-pentakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecan-1-ol
• Synonyms: 1H,1H-Perfluoro(2,5,8,11,14-pentamethyl-3,6,9,12,15-oxaoctadecan-1-ol)

Database IDs

• CAS Number: 27617-34-1
• MDL Number: MFCD08460481
• PubChem SID: 162081616
• PubChem CID: 44717371

CALCULATED PROPERTIES

• Acid pKa: 12.906801
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 13.070528
• LogD (pH = 7.4): 13.070527
• Log P: 13.070528
• Molar Refractivity: 102.4559 cm^3
• Polarizability: 39.824673 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Flammable