sodium 4,6-dihydroxynaphthalene-2-sulfonate

• ChemBase ID: 798653
• Molecular Formular: C10H7NaO5S
• Molecular Mass: 262.21435
• Monoisotopic Mass: 261.99118861
• SMILES: c1c(c2c(cc1S(=O)(=O)[O-])ccc(c2)O)O.[Na+]
• Canonical SMILES: Oc1ccc2c(c1)c(O)cc(c2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C10H8O5S.Na/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);/q;+1/p-1
• InChIKey: KJIKTXVDOGQVIJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4,6-dihydroxynaphthalene-2-sulfonate
• IUPAC Traditional name: sodium 4,6-dihydroxynaphthalene-2-sulfonate
• Synonyms: sodium 2,8-dihydroxyNaphthalene-6-sulfonate

Database IDs

• CAS Number: 83732-66-5

CALCULATED PROPERTIES

• Acid pKa: -2.201359
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.84035236
• LogD (pH = 7.4): -0.8746828
• Log P: 1.5364987
• Molar Refractivity: 55.9708 cm^3
• Polarizability: 23.553194 Å^3
• Polar Surface Area: 97.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%