sodium 4-hydroxy-3-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]benzene-1-sulfonate

• ChemBase ID: 110512
• Molecular Formular: C16H11N2NaO5S
• Molecular Mass: 366.32371
• Monoisotopic Mass: 366.02863674
• SMILES: [Na+].Oc1ccc(cc1/N=N/c1c(O)ccc2c1cccc2)S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc(cc1/N=N/c1c(O)ccc2c1cccc2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C16H12N2O5S.Na/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20;/h1-9,19-20H,(H,21,22,23);/q;+1/p-1
• InChIKey: BEQIIZJSZSVJJK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-hydroxy-3-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]benzene-1-sulfonate
• IUPAC Traditional name: potassium 4-hydroxy-3-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]benzenesulfonate
• Synonyms: SOLOCHROME VIOLET RS

Database IDs

• CAS Number: 2092-55-9
• PubChem SID: 162095918
• PubChem CID: 23668099

CALCULATED PROPERTIES

• Acid pKa: -5.441311
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5557805
• LogD (pH = 7.4): 1.1101719
• Log P: 1.8504854
• Molar Refractivity: 90.2898 cm^3
• Polarizability: 34.780178 Å^3
• Polar Surface Area: 122.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215342

MP Biomedicals Rare Chemical collection