sodium 5-hydroxy-6-[(E)-2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase ID: 798183
• Molecular Formular: C16H10N3NaO7S
• Molecular Mass: 411.32127
• Monoisotopic Mass: 411.01371496
• SMILES: c1cc2c(c(c1/N=N/c1c(ccc(c1)[N+](=O)[O-])O)O)cccc2S(=O)(=O)[O-].[Na+]
• Canonical SMILES: Oc1ccc(cc1/N=N/c1ccc2c(c1O)cccc2S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
• InChI: InChI=1S/C16H11N3O7S.Na/c20-14-7-4-9(19(22)23)8-13(14)18-17-12-6-5-10-11(16(12)21)2-1-3-15(10)27(24,25)26;/h1-8,20-21H,(H,24,25,26);/q;+1/p-1/b18-17+
• InChIKey: LAGJIJRTUQNSQB-ZAGWXBKKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-hydroxy-6-[(E)-2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC Traditional name: sodium 5-hydroxy-6-[(E)-2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]naphthalene-1-sulfonate
• Synonyms: sodium 5-hydroxy-6-((2-hydroxy-5-nitrophenyl)azo)Naphthalene-1-sulphonate

Database IDs

• CAS Number: 5858-58-2

CALCULATED PROPERTIES

• Acid pKa: -2.6338258
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.1569061
• LogD (pH = 7.4): -0.20730878
• Log P: 1.7342579
• Molar Refractivity: 96.6103 cm^3
• Polarizability: 36.741554 Å^3
• Polar Surface Area: 165.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%