2-(2-carboxy-3,4,5,6-tetrafluorophenyl)-3,4,5,6-tetrafluorobenzoic acid

• ChemBase ID: 95461
• Molecular Formular: C14H2F8O4
• Molecular Mass: 386.1505056
• Monoisotopic Mass: 385.9825343
• SMILES: O=C(c1c(c(c(c(c1F)F)F)F)c1c(c(c(c(c1F)F)F)F)C(=O)O)O
• Canonical SMILES: Fc1c(F)c(F)c(c(c1c1c(F)c(F)c(c(c1C(=O)O)F)F)C(=O)O)F
• InChI: InChI=1S/C14H2F8O4/c15-5-1(3(13(23)24)7(17)11(21)9(5)19)2-4(14(25)26)8(18)12(22)10(20)6(2)16/h(H,23,24)(H,25,26)
• InChIKey: WYVUDNGZCSTNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-carboxy-3,4,5,6-tetrafluorophenyl)-3,4,5,6-tetrafluorobenzoic acid
• IUPAC Traditional name: 2-(2-carboxy-3,4,5,6-tetrafluorophenyl)-3,4,5,6-tetrafluorobenzoic acid
• Synonyms: 3,3',4,4',5,5',6,6'-octafluoro[1,1'-biphenyl]-2,2'-dicarboxylic acid

Database IDs

• MDL Number: MFCD00218812
• PubChem SID: 162082110
• PubChem CID: 2779823

CALCULATED PROPERTIES

• Acid pKa: 2.0587971
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8579146
• LogD (pH = 7.4): -2.9519968
• Log P: 4.0772524
• Molar Refractivity: 67.4378 cm^3
• Polarizability: 24.781982 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true