sodium 5-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4,6-dihydroxynaphthalene-2-sulfonic acid

• ChemBase ID: 798181
• Molecular Formular: C16H11ClN2NaO6S+
• Molecular Mass: 417.77611
• Monoisotopic Mass: 416.99240404
• SMILES: [Na+].c1cc2c(c(c1O)N=Nc1c(ccc(c1)Cl)O)c(cc(c2)S(=O)(=O)O)O
• Canonical SMILES: Clc1ccc(c(c1)N=Nc1c(O)ccc2c1c(O)cc(c2)S(=O)(=O)O)O.[Na+]
• InChI: InChI=1S/C16H11ClN2O6S.Na/c17-9-2-4-12(20)11(6-9)18-19-16-13(21)3-1-8-5-10(26(23,24)25)7-14(22)15(8)16;/h1-7,20-22H,(H,23,24,25);/q;+1
• InChIKey: CMSBLBDJAOLNIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4,6-dihydroxynaphthalene-2-sulfonic acid
• IUPAC Traditional name: sodium 5-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4,6-dihydroxynaphthalene-2-sulfonic acid
• Synonyms: 5-((5-chloro-2-hydroxyphenyl)azo)-4,6-dihydroxy-2-Naphthalenesulfonic acid monosodium salt

Database IDs

• CAS Number: 1443110

CALCULATED PROPERTIES

• Acid pKa: -2.6822245
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.8564794
• LogD (pH = 7.4): 1.3256134
• Log P: 2.085926
• Molar Refractivity: 98.1972 cm^3
• Polarizability: 37.435356 Å^3
• Polar Surface Area: 139.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%