5-(2,3,4-trihydroxybenzoyl)benzene-1,2,3-triol

• ChemBase ID: 796287
• Molecular Formular: C13H10O7
• Molecular Mass: 278.2143
• Monoisotopic Mass: 278.04265266
• SMILES: C(=O)(c1cc(c(c(c1)O)O)O)c1c(c(c(cc1)O)O)O
• Canonical SMILES: O=C(c1ccc(c(c1O)O)O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4,14-16,18-20H
• InChIKey: XEDWWPGWIXPVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3,4-trihydroxybenzoyl)benzene-1,2,3-triol
• IUPAC Traditional name: exifone
• Synonyms: (2,3,4-Trihydroxyphenyl)(3,4,5-trihydroxyphenyl)Methanone

Database IDs

• CAS Number: 52479-85-3

CALCULATED PROPERTIES

• Acid pKa: 7.0750422
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 2.249826
• LogD (pH = 7.4): 1.6453823
• Log P: 2.2612069
• Molar Refractivity: 68.5189 cm^3
• Polarizability: 25.750957 Å^3
• Polar Surface Area: 138.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%