sodium 5-hydroxy-6-(λ5-diazynylidene)-5,6-dihydronaphthalene-1-sulfonate

• ChemBase ID: 798139
• Molecular Formular: C10H7N2NaO4S
• Molecular Mass: 274.22835
• Monoisotopic Mass: 274.002422
• SMILES: [Na+].c1cc2c(c(c1)S(=O)(=O)[O-])C=CC(=[N+]=[N-])C2O
• Canonical SMILES: OC1c2cccc(c2C=CC1=[N+]=[N-])S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C10H8N2O4S.Na/c11-12-8-5-4-6-7(10(8)13)2-1-3-9(6)17(14,15)16;/h1-5,10,13H,(H,14,15,16);/q;+1/p-1
• InChIKey: WPXFIWNCKRLDEO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-hydroxy-6-(λ^5-diazynylidene)-5,6-dihydronaphthalene-1-sulfonate
• IUPAC Traditional name: sodium 5-hydroxy-6-(λ^5-diazynylidene)-5H-naphthalene-1-sulfonate
• Synonyms: sodium 2-diazo-1-naphthol-5-sulfonate

Database IDs

• CAS Number: 2657-00-3

CALCULATED PROPERTIES

• Acid pKa: -2.2109249
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0922148
• LogD (pH = 7.4): -3.0946379
• Log P: -2.7032485
• Molar Refractivity: 58.8139 cm^3
• Polarizability: 23.289392 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%