disodium 3-hydroxy-4-[(E)-2-(1-hydroxy-8-sulfonaphthalen-2-yl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase ID: 798197
• Molecular Formular: C20H13N2Na2O8S2+
• Molecular Mass: 519.43536
• Monoisotopic Mass: 518.99087095
• SMILES: c1cc2c(cc1)c(c(cc2S(=O)(=O)[O-])O)/N=N/c1ccc2c(c(ccc2)S(=O)(=O)O)c1O.[Na+].[Na+]
• Canonical SMILES: Oc1cc(c2c(c1/N=N/c1ccc3c(c1O)c(ccc3)S(=O)(=O)O)cccc2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H14N2O8S2.2Na/c23-15-10-17(32(28,29)30)12-5-1-2-6-13(12)19(15)22-21-14-9-8-11-4-3-7-16(31(25,26)27)18(11)20(14)24;;/h1-10,23-24H,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-1/b22-21+
• InChIKey: RHRVBRDPYXKXCY-ZPZFBZIMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-hydroxy-4-[(E)-2-(1-hydroxy-8-sulfonaphthalen-2-yl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC Traditional name: disodium 3-hydroxy-4-[(E)-2-(1-hydroxy-8-sulfonaphthalen-2-yl)diazen-1-yl]naphthalene-1-sulfonate
• Synonyms: disodium 3-hydroxy-4-((1-hydroxy-8-sulpho-2-naphthyl)azo)Naphthalene-1-sulphonate

Database IDs

• CAS Number: 1632854

CALCULATED PROPERTIES

• Acid pKa: -2.7309036
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -0.65230054
• LogD (pH = 7.4): -1.1491781
• Log P: 0.032746747
• Molar Refractivity: 117.3625 cm^3
• Polarizability: 46.902576 Å^3
• Polar Surface Area: 176.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%