4,5-dihydroxynaphthalene-2,7-disulfonic acid

• ChemBase ID: 126578
• Molecular Formular: C10H8O8S2
• Molecular Mass: 320.29572
• Monoisotopic Mass: 319.96605922
• SMILES: O=S(=O)(O)c1cc(O)c2c(c1)cc(cc2O)S(=O)(=O)O
• Canonical SMILES: Oc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)
• InChIKey: HLVXFWDLRHCZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxynaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: chromotropic acid
• Synonyms: Chromotropic acid

Database IDs

• CAS Number: 148-25-4
• PubChem SID: 162220909
• PubChem CID: 67221
• CHEBI ID: 1751
• CHEMBL: 144298
• Chemspider ID: 60557
• KEGG ID: C11323
• Wikipedia Title: Chromotropic_acid

CALCULATED PROPERTIES

• Acid pKa: -2.9548192
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.0373173
• LogD (pH = 7.4): -4.169243
• Log P: 0.7174054
• Molar Refractivity: 67.715 cm^3
• Polarizability: 28.425531 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pKa: 5.36, 15.6