4-hydroxynaphthalene-2,7-disulfonic acid

• ChemBase ID: 798177
• Molecular Formular: C10H8O7S2
• Molecular Mass: 304.29632
• Monoisotopic Mass: 303.9711446
• SMILES: c1cc2c(cc1S(=O)(=O)O)cc(cc2O)S(=O)(=O)O
• Canonical SMILES: Oc1cc(cc2c1ccc(c2)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10/h1-5,11H,(H,12,13,14)(H,15,16,17)
• InChIKey: TZBROGJRQUABOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxynaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 4-hydroxynaphthalene-2,7-disulfonic acid
• Synonyms: 1-naphthol-3,6-disulfonic acid

Database IDs

• CAS Number: 578-85-8

CALCULATED PROPERTIES

• Acid pKa: -2.8684077
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.7322314
• LogD (pH = 7.4): -3.7630095
• Log P: 1.0209707
• Molar Refractivity: 65.7341 cm^3
• Polarizability: 27.746244 Å^3
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%