2-(4,5,6-trihydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

• ChemBase ID: 53602
• Molecular Formular: C20H12O7
• Molecular Mass: 364.30508
• Monoisotopic Mass: 364.05830272
• SMILES: c12c(c(c3c(o1)c(c(cc3)O)O)c1c(C(=O)O)cccc1)ccc(=O)c2O
• Canonical SMILES: OC(=O)c1ccccc1c1c2ccc(c(c2oc2c1ccc(=O)c2O)O)O
• InChI: InChI=1S/C20H12O7/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(22)17(24)19(12)27-18(11)16(13)23/h1-8,21,23-24H,(H,25,26)
• InChIKey: QCGYJIWVJKJCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5,6-trihydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
• IUPAC Traditional name: 2-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)benzoic acid
• Synonyms: 2-(4,5,6-Trihydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid

Database IDs

• CAS Number: 518-41-2
• MDL Number: MFCD00081123
• PubChem SID: 162058365
• PubChem CID: 292774

CALCULATED PROPERTIES

• Acid pKa: 3.63197
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.5501517
• LogD (pH = 7.4): -1.6907872
• Log P: 2.3012242
• Molar Refractivity: 107.3609 cm^3
• Polarizability: 35.661415 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false