trisodium 4,5-dihydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 798135
• Molecular Formular: C16H10N2Na3O11S3+
• Molecular Mass: 571.42171
• Monoisotopic Mass: 570.91397999
• SMILES: c1c(c2c(cc1S(=O)(=O)[O-])cc(c(c2O)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)[O-])O.[Na+].[Na+].[Na+]
• Canonical SMILES: Oc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H12N2O11S3.3Na/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23;;;/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-2/b18-17+
• InChIKey: AEHGQXKBQBMQEK-GLCFPVLVSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 4,5-dihydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: trisodium 4,5-dihydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: trisodium 2-(4-sulfophenylazo)-1,8-dihydroxyNaphthalene-3,6-disulfonate

Database IDs

• CAS Number: 23647-14-5

CALCULATED PROPERTIES

• Acid pKa: -3.9407823
• H Acceptors: 13
• H Donor: 3
• LogD (pH = 5.5): -4.836661
• LogD (pH = 7.4): -5.319795
• Log P: -4.286925
• Molar Refractivity: 110.4131 cm^3
• Polarizability: 44.20402 Å^3
• Polar Surface Area: 233.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%