2-(3-carboxybenzoyl)benzoic acid

• ChemBase ID: 812656
• Molecular Formular: C15H10O5
• Molecular Mass: 270.2369
• Monoisotopic Mass: 270.05282342
• SMILES: c1(C(=O)O)c(cccc1)C(=O)c1cc(ccc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1C(=O)O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H10O5/c16-13(9-4-3-5-10(8-9)14(17)18)11-6-1-2-7-12(11)15(19)20/h1-8H,(H,17,18)(H,19,20)
• InChIKey: YPKDHKFXEJNBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-carboxybenzoyl)benzoic acid
• IUPAC Traditional name: 2-(3-carboxybenzoyl)benzoic acid
• Synonyms: 2-(3-CARBOXYLPHENYL)CARBONYL BENZOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.3203087
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8934004
• LogD (pH = 7.4): -3.8538084
• Log P: 2.7477646
• Molar Refractivity: 71.1459 cm^3
• Polarizability: 26.667309 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%