sodium 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid

• ChemBase ID: 798658
• Molecular Formular: C10H6N2NaO8S+
• Molecular Mass: 337.21801
• Monoisotopic Mass: 336.97425544
• SMILES: [Na+].c1(c(c2c(c(c1)[N+](=O)[O-])ccc(c2)S(=O)(=O)O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O.[Na+]
• InChI: InChI=1S/C10H6N2O8S.Na/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17;/h1-4,13H,(H,18,19,20);/q;+1
• InChIKey: CGXSFOUXEQBDCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid
• IUPAC Traditional name: sodium naphthol yellow S
• Synonyms: 8-hydroxy-5,7-dinitroNaphthalene-2-sulfonic acid sodium salt

Database IDs

• CAS Number: 846-70-8

CALCULATED PROPERTIES

• Acid pKa: -2.7033143
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.0157928
• LogD (pH = 7.4): -2.5686746
• Log P: 1.7200323
• Molar Refractivity: 67.7526 cm^3
• Polarizability: 27.038925 Å^3
• Polar Surface Area: 160.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%