bis(2,4-dihydroxyphenyl)ethane-1,2-dione

• ChemBase ID: 82010
• Molecular Formular: C14H10O6
• Molecular Mass: 274.2256
• Monoisotopic Mass: 274.04773804
• SMILES: O=C(c1ccc(cc1O)O)C(=O)c1c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)C(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C14H10O6/c15-7-1-3-9(11(17)5-7)13(19)14(20)10-4-2-8(16)6-12(10)18/h1-6,15-18H
• InChIKey: NGWYJYHAFLMHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,4-dihydroxyphenyl)ethane-1,2-dione
• IUPAC Traditional name: 2,2',4,4'-tetrahydroxybenzil
• Synonyms: 1,2-di(2,4-dihydroxyphenyl)ethane-1,2-dione

Database IDs

• MDL Number: MFCD00667206
• PubChem SID: 162069129
• PubChem CID: 219592

CALCULATED PROPERTIES

• Acid pKa: 7.1161957
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.3200922
• LogD (pH = 7.4): 2.733338
• Log P: 3.3304653
• Molar Refractivity: 69.9964 cm^3
• Polarizability: 26.20655 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true