disodium 3-hydroxynaphthalene-2,6-disulfonate

• ChemBase ID: 798654
• Molecular Formular: C10H6Na2O7S2
• Molecular Mass: 348.25998
• Monoisotopic Mass: 347.93503309
• SMILES: [Na+].[Na+].c1(cc2c(cc1)cc(c(c2)O)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1cc2cc(ccc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C10H8O7S2.2Na/c11-9-4-7-3-8(18(12,13)14)2-1-6(7)5-10(9)19(15,16)17;;/h1-5,11H,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
• InChIKey: AHIGTETYWQNRQW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-hydroxynaphthalene-2,6-disulfonate
• IUPAC Traditional name: disodium 3-hydroxynaphthalene-2,6-disulfonate
• Synonyms: disodium 2-naphthol-3,7-disulfonate

Database IDs

• CAS Number: 83949-45-5

CALCULATED PROPERTIES

• Acid pKa: -2.8905132
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.081825
• LogD (pH = 7.4): -3.081867
• Log P: 1.6709707
• Molar Refractivity: 63.4907 cm^3
• Polarizability: 27.54936 Å^3
• Polar Surface Area: 134.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%