disodium 6-hydroxy-5-[2-(3-sulfonatophenyl)diazen-1-yl]naphthalene-2-sulfonate

• ChemBase ID: 128731
• Molecular Formular: C16H10N2Na2O7S2
• Molecular Mass: 452.36934
• Monoisotopic Mass: 451.97248123
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1cccc(c1)/N=N/c1c2ccc(cc2ccc1O)S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1cccc(c1)S(=O)(=O)[O-])ccc(c2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C16H12N2O7S2.2Na/c19-15-7-4-10-8-13(27(23,24)25)5-6-14(10)16(15)18-17-11-2-1-3-12(9-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
• InChIKey: CECHAJXICNIUQL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 6-hydroxy-5-[2-(3-sulfonatophenyl)diazen-1-yl]naphthalene-2-sulfonate
• IUPAC Traditional name: disodium 6-hydroxy-5-[2-(3-sulfonatophenyl)diazen-1-yl]naphthalene-2-sulfonate
• Synonyms: 1-(m-sulfophenylazo)-2-naphthol-6-sulfonic acid; disodium salt; Orange GGN

Database IDs

• CAS Number: 2347-72-0
• PubChem SID: 162223037
• PubChem CID: 5359706
• Chemspider ID: 20152418
• Wikipedia Title: Orange_GGN

CALCULATED PROPERTIES

• Acid pKa: -3.212997
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -1.32593
• LogD (pH = 7.4): -1.3259492
• Log P: -0.6918191
• Molar Refractivity: 97.8097 cm^3
• Polarizability: 38.74432 Å^3
• Polar Surface Area: 159.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true