2,4,6-tribenzoylbenzene-1,3-diol

• ChemBase ID: 111295
• Molecular Formular: C27H18O5
• Molecular Mass: 422.42882
• Monoisotopic Mass: 422.11542368
• SMILES: Oc1c(cc(c(O)c1C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1cc(C(=O)c2ccccc2)c(c(c1O)C(=O)c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C27H18O5/c28-23(17-10-4-1-5-11-17)20-16-21(24(29)18-12-6-2-7-13-18)27(32)22(26(20)31)25(30)19-14-8-3-9-15-19/h1-16,31-32H
• InChIKey: TVDQSGTUNLQGIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribenzoylbenzene-1,3-diol
• IUPAC Traditional name: 2,4,6-tribenzoylbenzene-1,3-diol
• Synonyms: 2,4,6-TRIBENZOYLRESORCINOL

Database IDs

• PubChem SID: 162106494
• PubChem CID: 22614120

CALCULATED PROPERTIES

• Acid pKa: 5.181553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 7.818429
• LogD (pH = 7.4): 5.437465
• Log P: 8.344174
• Molar Refractivity: 121.7463 cm^3
• Polarizability: 46.490612 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05218550

MP Biomedicals Rare Chemical collection