4-hydroxy-3-(λ5-diazynylidene)-3,4-dihydronaphthalene-1-sulfonic acid

• ChemBase ID: 798125
• Molecular Formular: C10H8N2O4S
• Molecular Mass: 252.24652
• Monoisotopic Mass: 252.02047775
• SMILES: c1cc2c(cc1)C(=CC(=[N+]=[N-])C2O)S(=O)(=O)O
• Canonical SMILES: [N-]=[N+]=C1C=C(c2c(C1O)cccc2)S(=O)(=O)O
• InChI: InChI=1S/C10H8N2O4S/c11-12-8-5-9(17(14,15)16)6-3-1-2-4-7(6)10(8)13/h1-5,10,13H,(H,14,15,16)
• InChIKey: HDADXVCIGLXBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(λ^5-diazynylidene)-3,4-dihydronaphthalene-1-sulfonic acid
• IUPAC Traditional name: 4-hydroxy-3-(λ^5-diazynylidene)-4H-naphthalene-1-sulfonic acid
• Synonyms: 2-diazo-1-naphthol-4-sulfonic acid

Database IDs

• CAS Number: 20680-48-2

CALCULATED PROPERTIES

• Acid pKa: -1.2387898
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5421805
• LogD (pH = 7.4): -3.5446723
• Log P: -1.1657681
• Molar Refractivity: 59.847 cm^3
• Polarizability: 23.410788 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%