1,1,1,2,2,3,3,5,6,6,8,9,9,11,12,12,14,15,15,17,18,18-docosafluoro-20-iodo-5,8,11,14,17-pentakis(trifluoromethyl)-4,7,10,13,16-pentaoxaicosane

• ChemBase ID: 100107
• Molecular Formular: C20H4F37IO5
• Molecular Mass: 1154.0881484
• Monoisotopic Mass: 1153.85126537
• SMILES: O(C(C(F)(F)OC(C(OC(F)(C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(C(CCI)(F)F)(C(F)(F)F)F)C(F)(F)F)(F)F)(C(F)(F)F)F)(C(F)(F)F)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: ICCC(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)(F)F
• InChI: InChI=1S/C20H4F37IO5/c21-3(22,1-2-58)5(25,11(33,34)35)59-17(50,51)7(27,13(39,40)41)61-19(54,55)9(29,15(45,46)47)63-20(56,57)8(28,14(42,43)44)62-18(52,53)6(26,12(36,37)38)60-16(48,49)4(23,24)10(30,31)32/h1-2H2
• InChIKey: HBGUVXXOAQWMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,5,6,6,8,9,9,11,12,12,14,15,15,17,18,18-docosafluoro-20-iodo-5,8,11,14,17-pentakis(trifluoromethyl)-4,7,10,13,16-pentaoxaicosane
• IUPAC Traditional name: 1,1,1,2,2,3,3,5,6,6,8,9,9,11,12,12,14,15,15,17,18,18-docosafluoro-20-iodo-5,8,11,14,17-pentakis(trifluoromethyl)-4,7,10,13,16-pentaoxaicosane
• Synonyms: 1H,1H,2H,2H-Perfluoro(1-iodo-4,7,10,13,16-pentamethyl-5,8,11,14,17-pentaoxaeicosane) 95%min

Database IDs

• PubChem SID: 162105322
• PubChem CID: 45075692

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 16.011839
• LogD (pH = 7.4): 16.011839
• Log P: 16.011839
• Molar Refractivity: 122.8589 cm^3
• Polarizability: 48.03303 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant