2,3,3,3-tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[(heptafluoropropan-2-yl)oxy]propoxy}propoxy)propanoic acid

• ChemBase ID: 99046
• Molecular Formular: C12HF23O5
• Molecular Mass: 662.0966136
• Monoisotopic Mass: 661.94567219
• SMILES: FC(C(C(F)(F)F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(C(F)(F)F)(F)C(F)(F)OC(C(F)(F)F)(F)C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)F)F)(F)F)F)(F)F)F
• InChI: InChI=1S/C12HF23O5/c13-2(1(36)37,6(17,18)19)38-11(32,33)5(16,10(29,30)31)40-12(34,35)4(15,9(26,27)28)39-3(14,7(20,21)22)8(23,24)25/h(H,36,37)
• InChIKey: WGZYEJQZCIIECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,3-tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[(heptafluoropropan-2-yl)oxy]propoxy}propoxy)propanoic acid
• IUPAC Traditional name: 2,3,3,3-tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[(heptafluoropropan-2-yl)oxy]propoxy}propoxy)propanoic acid
• Synonyms: Perfluoro-2,5,8,10-tetramethyl-3,6,9-trioxaundecanoic acid

Database IDs

• PubChem SID: 162105225
• PubChem CID: 45075733

CALCULATED PROPERTIES

• Acid pKa: -6.332606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.2769065
• LogD (pH = 7.4): 5.2769065
• Log P: 5.285943
• Molar Refractivity: 68.7414 cm^3
• Polarizability: 26.879112 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Corrosive