benzene-1,2,3,4,5-pentacarboxylic acid

• ChemBase ID: 112291
• Molecular Formular: C11H6O10
• Molecular Mass: 298.15934
• Monoisotopic Mass: 297.99609639
• SMILES: OC(=O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
• Canonical SMILES: OC(=O)c1cc(C(=O)O)c(c(c1C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C11H6O10/c12-7(13)2-1-3(8(14)15)5(10(18)19)6(11(20)21)4(2)9(16)17/h1H,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)
• InChIKey: QNSOHXTZPUMONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2,3,4,5-pentacarboxylic acid
• IUPAC Traditional name: benzenepentacarboxylic acid
• Synonyms: PENTACARBOXY BENZENE

Database IDs

• CAS Number: 1585-40-6
• PubChem SID: 162097230
• PubChem CID: 15314

CALCULATED PROPERTIES

• Acid pKa: 1.2547315
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -8.188163
• LogD (pH = 7.4): -12.094152
• Log P: 0.26116034
• Molar Refractivity: 62.339 cm^3
• Polarizability: 22.668139 Å^3
• Polar Surface Area: 186.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223353

MP Biomedicals Rare Chemical collection