sodium 7-hydroxy-8-[(E)-2-{4-[(E)-2-phenyldiazen-1-yl]phenyl}diazen-1-yl]naphthalene-1,3-disulfonate

• ChemBase ID: 798168
• Molecular Formular: C22H14N4NaO7S2-
• Molecular Mass: 533.48893
• Monoisotopic Mass: 533.02016009
• SMILES: c1cc2c(c(c1O)/N=N/c1ccc(cc1)/N=N/c1ccccc1)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C22H16N4O7S2.Na/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15;/h1-13,27H,(H,28,29,30)(H,31,32,33);/q;+1/p-2/b24-23+,26-25+
• InChIKey: BAARVEZKXNGXPJ-HMNSNYPBSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 7-hydroxy-8-[(E)-2-{4-[(E)-2-phenyldiazen-1-yl]phenyl}diazen-1-yl]naphthalene-1,3-disulfonate
• IUPAC Traditional name: sodium 7-hydroxy-8-[(E)-2-{4-[(E)-2-phenyldiazen-1-yl]phenyl}diazen-1-yl]naphthalene-1,3-disulfonate
• Synonyms: sodium 6-hydroxy-5-(4-phenylazophenylazo)Naphthalene-2,4-disulphonate

Database IDs

• CAS Number: 5413-75-2

CALCULATED PROPERTIES

• Acid pKa: -3.028069
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 1.0799669
• LogD (pH = 7.4): 1.0799035
• Log P: 1.8745948
• Molar Refractivity: 132.1287 cm^3
• Polarizability: 49.95846 Å^3
• Polar Surface Area: 184.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%