sodium 6,7-dihydroxynaphthalene-2-sulfonate

• ChemBase ID: 288313
• Molecular Formular: C10H7NaO5S
• Molecular Mass: 262.21435
• Monoisotopic Mass: 261.99118861
• SMILES: O=S(=O)(c1ccc2cc(O)c(O)cc2c1)[O-].[Na+]
• Canonical SMILES: Oc1cc2cc(ccc2cc1O)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C10H8O5S.Na/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12;/h1-5,11-12H,(H,13,14,15);/q;+1/p-1
• InChIKey: JFXDYPLHFRYDJD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6,7-dihydroxynaphthalene-2-sulfonate
• IUPAC Traditional name: sodium 6,7-dihydroxynaphthalene-2-sulfonate
• Synonyms: Sodium 6,7-dihydroxynaphthalene-2-sulfonate; sodium 2,3-dihydroxyNaphthalene-6-sulfonate

Database IDs

• CAS Number: 135-53-5
• MDL Number: MFCD00004074
• PubChem SID: 180673844
• PubChem CID: 4410831

CALCULATED PROPERTIES

• Acid pKa: -2.2178338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8400081
• LogD (pH = 7.4): -0.84854484
• Log P: 1.5364987
• Molar Refractivity: 55.9708 cm^3
• Polarizability: 23.550978 Å^3
• Polar Surface Area: 97.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%