methyl 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-pentaoxaoctadecanoate

• ChemBase ID: 96802
• Molecular Formular: C19H3F35O7
• Molecular Mass: 1008.167032
• Monoisotopic Mass: 1007.93199014
• 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(=O)OC)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F
• Canonical SMILES: COC(=O)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)(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/C19H3F35O7/c1-56-2(55)3(20,9(27,28)29)57-16(47,48)5(23,11(33,34)35)59-18(51,52)7(25,13(39,40)41)61-19(53,54)8(26,14(42,43)44)60-17(49,50)6(24,12(36,37)38)58-15(45,46)4(21,22)10(30,31)32/h1H3
• InChIKey: NAACZQXGLFTQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 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-pentaoxaoctadecanoate
• IUPAC Traditional name: methyl 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-pentaoxaoctadecanoate
• Synonyms: Perfluoro-2,5,8,11,14-pentamethyl-3,6,9,12,15-pentaoxaoctadecanoic acid, methyl ester 97%

Database IDs

• MDL Number: MFCD04038871
• PubChem SID: 162083448
• PubChem CID: 2782412

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 13.688887
• LogD (pH = 7.4): 13.688887
• Log P: 13.688887
• Molar Refractivity: 107.1675 cm^3
• Polarizability: 41.76451 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 97-98°C/0.6mm
• Density: 1.8

Safety Information

• Storage Warning: Irritant