2-(3-hydroxybenzoyl)benzene-1,3,5-triol

• ChemBase ID: 305519
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: c1(cccc(c1)C(=O)c1c(O)cc(cc1O)O)O
• Canonical SMILES: Oc1cccc(c1)C(=O)c1c(O)cc(cc1O)O
• InChI: InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H
• InChIKey: QWRYPHZJTWQLFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxybenzoyl)benzene-1,3,5-triol
• IUPAC Traditional name: 2-(3-hydroxybenzoyl)benzene-1,3,5-triol
• Synonyms: 2,3',4,6-Tetrahydroxybenzophenone

Database IDs

• CAS Number: 26271-33-0

CALCULATED PROPERTIES

• Acid pKa: 6.955171
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.5034556
• LogD (pH = 7.4): 2.8916852
• Log P: 3.5183375
• Molar Refractivity: 64.5571 cm^3
• Polarizability: 24.433336 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder