sodium 3-hydroxy-4-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-7-nitronaphthalene-1-sulfonate

• ChemBase ID: 798152
• Molecular Formular: C20H12N3NaO7S
• Molecular Mass: 461.37995
• Monoisotopic Mass: 461.02936502
• SMILES: c1(cc2c(cc1)c(c(cc2S(=O)(=O)[O-])O)/N=N/c1c2ccccc2ccc1O)[N+](=O)[O-].[Na+]
• Canonical SMILES: Oc1cc(c2c(c1/N=N/c1c(O)ccc3c1cccc3)ccc(c2)[N+](=O)[O-])S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C20H13N3O7S.Na/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;/h1-10,24-25H,(H,28,29,30);/q;+1/p-1/b22-21+
• InChIKey: DXRWYIKGBIPGAG-QUABFQRHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-hydroxy-4-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-7-nitronaphthalene-1-sulfonate
• IUPAC Traditional name: sodium 3-hydroxy-4-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-7-nitronaphthalene-1-sulfonate
• Synonyms: sodium 3-hydroxy-4-((2-hydroxynaphthyl)azo)-7-nitroNaphthalene-1-sulphonate

Database IDs

• CAS Number: 3618-58-4

CALCULATED PROPERTIES

• Acid pKa: -2.6636715
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.4257698
• LogD (pH = 7.4): 1.3752723
• Log P: 2.7408612
• Molar Refractivity: 113.0605 cm^3
• Polarizability: 44.1601 Å^3
• Polar Surface Area: 165.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%