4,6-dihydroxynaphthalene-2-sulfonic acid

• ChemBase ID: 798194
• Molecular Formular: C10H8O5S
• Molecular Mass: 240.23252
• Monoisotopic Mass: 240.00924436
• SMILES: c1cc2c(cc1O)c(cc(c2)S(=O)(=O)O)O
• Canonical SMILES: Oc1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O
• InChI: InChI=1S/C10H8O5S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,11-12H,(H,13,14,15)
• InChIKey: FBYMBFPXCCVIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dihydroxynaphthalene-2-sulfonic acid
• IUPAC Traditional name: 4,6-dihydroxynaphthalene-2-sulfonic acid
• Synonyms: 4,6-dihydroxyNaphthalene-2-sulphonic acid

Database IDs

• CAS Number: 6357-93-3

CALCULATED PROPERTIES

• Acid pKa: -2.201359
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.84035236
• LogD (pH = 7.4): -0.8746828
• Log P: 1.5364987
• Molar Refractivity: 57.0925 cm^3
• Polarizability: 23.6478 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%