disodium 6-[2-(5-chloro-2-hydroxy-4-sulfophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonic acid

• ChemBase ID: 798153
• Molecular Formular: C16H11ClN2Na2O8S2++
• Molecular Mass: 504.82968
• Monoisotopic Mass: 503.94407356
• SMILES: [Na+].[Na+].c1cc2c(c(c1N=Nc1c(cc(c(c1)Cl)S(=O)(=O)O)O)O)cccc2S(=O)(=O)O
• Canonical SMILES: Oc1cc(c(cc1N=Nc1ccc2c(c1O)cccc2S(=O)(=O)O)Cl)S(=O)(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C16H11ClN2O8S2.2Na/c17-10-6-12(13(20)7-15(10)29(25,26)27)19-18-11-5-4-8-9(16(11)21)2-1-3-14(8)28(22,23)24;;/h1-7,20-21H,(H,22,23,24)(H,25,26,27);;/q;2*+1
• InChIKey: FBNOWTWLVCWGCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 6-[2-(5-chloro-2-hydroxy-4-sulfophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonic acid
• IUPAC Traditional name: disodium 6-[2-(5-chloro-2-hydroxy-4-sulfophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonic acid
• Synonyms: 6-(5-chloro-2-hydroxy-4-sulfophenylazo)-5-hydroxy-1-Naphthalenesulfonic acid disodium salt

Database IDs

• CAS Number: 3624-68-8

CALCULATED PROPERTIES

• Acid pKa: -3.344649
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -1.045056
• LogD (pH = 7.4): -1.6831158
• Log P: -0.6671978
• Molar Refractivity: 106.8388 cm^3
• Polarizability: 41.573677 Å^3
• Polar Surface Area: 173.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%