trisodium 4,5-dihydroxy-3-[2-(2-hydroxy-5-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid

• ChemBase ID: 798147
• Molecular Formular: C16H12N2Na3O12S3+++
• Molecular Mass: 589.43699
• Monoisotopic Mass: 588.92454468
• SMILES: [Na+].[Na+].[Na+].c1(cc2c(c(c1)O)c(c(c(c2)S(=O)(=O)O)N=Nc1c(ccc(c1)S(=O)(=O)O)O)O)S(=O)(=O)O
• Canonical SMILES: Oc1ccc(cc1N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H12N2O12S3.3Na/c19-11-2-1-8(31(22,23)24)5-10(11)17-18-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-12(20)14(7)16(15)21;;;/h1-6,19-21H,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1
• InChIKey: XHCCWBJFZUXJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 4,5-dihydroxy-3-[2-(2-hydroxy-5-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• IUPAC Traditional name: trisodium 4,5-dihydroxy-3-[2-(2-hydroxy-5-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• Synonyms: 4,5-dihydroxy-3-((2-hydroxy-5-sulfophenyl)azo)-2,7-Naphthalenedisulfonic acid trisodium salt

Database IDs

• CAS Number: 3270-25-5

CALCULATED PROPERTIES

• Acid pKa: -3.7451105
• H Acceptors: 14
• H Donor: 6
• LogD (pH = 5.5): -5.1680727
• LogD (pH = 7.4): -6.095007
• Log P: -4.623111
• Molar Refractivity: 114.6374 cm^3
• Polarizability: 45.090714 Å^3
• Polar Surface Area: 248.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%