4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid

• ChemBase ID: 95111
• Molecular Formular: C8H5F11O2
• Molecular Mass: 342.1065352
• Monoisotopic Mass: 342.01138982
• SMILES: O=C(CCC(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)F)O
• Canonical SMILES: OC(=O)CCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21)
• InChIKey: ABFCFCPCGMHSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid
• Synonyms: 2H,2H,3H,3H-Perfluorooctanoic acid

Database IDs

• MDL Number: MFCD08460490
• PubChem SID: 162081761
• PubChem CID: 14632790

CALCULATED PROPERTIES

• Acid pKa: 0.7242042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19862941
• LogD (pH = 7.4): 0.17499009
• Log P: 3.7041478
• Molar Refractivity: 41.7405 cm^3
• Polarizability: 16.055273 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true