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

• ChemBase ID: 99289
• Molecular Formular: C12HF23O5
• Molecular Mass: 662.0966136
• Monoisotopic Mass: 661.94567219
• 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(F)(F)F)(C(=O)O)F)(F)F)(C(F)(F)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(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F
• InChI: InChI=1S/C12HF23O5/c13-2(1(36)37,6(18,19)20)38-11(32,33)4(16,8(24,25)26)40-12(34,35)5(17,9(27,28)29)39-10(30,31)3(14,15)7(21,22)23/h(H,36,37)
• InChIKey: HPNULWLLEOKCID-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-(heptafluoropropoxy)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-(heptafluoropropoxy)propoxy]propoxy}propanoic acid
• Synonyms: Perfluoro-2,5-dimethyl-3,6-dioxa-8-propoxynonanoic acid; Perfluoro-2,5,8-trimethyl-3,6,9-trioxadodecanoic acid

Database IDs

• CAS Number: 65294-16-8
• PubChem SID: 162085570
• PubChem CID: 182328

CALCULATED PROPERTIES

• Acid pKa: -6.3368554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.240178
• LogD (pH = 7.4): 5.240178
• Log P: 5.249209
• Molar Refractivity: 68.7678 cm^3
• Polarizability: 26.877735 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant