4-(3-carboxy-5-methoxyphenyl)-2-fluorobenzoic acid

• ChemBase ID: 292235
• Molecular Formular: C15H11FO5
• Molecular Mass: 290.2432432
• Monoisotopic Mass: 290.05905167
• SMILES: O=C(c1ccc(c2cc(OC)cc(C(=O)O)c2)cc1F)O
• Canonical SMILES: COc1cc(cc(c1)c1ccc(c(c1)F)C(=O)O)C(=O)O
• InChI: InChI=1S/C15H11FO5/c1-21-11-5-9(4-10(6-11)14(17)18)8-2-3-12(15(19)20)13(16)7-8/h2-7H,1H3,(H,17,18)(H,19,20)
• InChIKey: XSOSNMBMBVAPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-carboxy-5-methoxyphenyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-(3-carboxy-5-methoxyphenyl)-2-fluorobenzoic acid
• Synonyms: 3'-Fluoro-5-methoxy-[1,1'-biphenyl]-3,4'-dicarboxylic acid

Database IDs

• CAS Number: 1261970-06-2
• MDL Number: MFCD18321507
• PubChem SID: 180677766
• PubChem CID: 53227380

CALCULATED PROPERTIES

• Acid pKa: 3.1713674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.99975514
• LogD (pH = 7.4): -3.7841525
• Log P: 2.9206676
• Molar Refractivity: 72.3862 cm^3
• Polarizability: 28.15586 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%