7-nitro-3-oxo-4-(λ5-diazynylidene)-3,4-dihydronaphthalene-1-sulfonic acid

• ChemBase ID: 798195
• Molecular Formular: C10H5N3O6S
• Molecular Mass: 295.2282
• Monoisotopic Mass: 294.9899059
• SMILES: c1(cc2c(cc1)C(=[N+]=[N-])C(=O)C=C2S(=O)(=O)O)[N+](=O)[O-]
• Canonical SMILES: [N-]=[N+]=C1C(=O)C=C(c2c1ccc(c2)[N+](=O)[O-])S(=O)(=O)O
• InChI: InChI=1S/C10H5N3O6S/c11-12-10-6-2-1-5(13(15)16)3-7(6)9(4-8(10)14)20(17,18)19/h1-4H,(H,17,18,19)
• InChIKey: ARWGNJSGPHDIKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-3-oxo-4-(λ^5-diazynylidene)-3,4-dihydronaphthalene-1-sulfonic acid
• IUPAC Traditional name: 7-nitro-3-oxo-4-(λ^5-diazynylidene)naphthalene-1-sulfonic acid
• Synonyms: 4-diazo-3,4-dihydro-7-nitro-3-oxo-1-Naphthalenesulfonic acid

Database IDs

• CAS Number: 63589-25-3

CALCULATED PROPERTIES

• Acid pKa: -1.9129664
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.0075936
• LogD (pH = 7.4): -3.0125895
• Log P: -0.6311321
• Molar Refractivity: 65.7194 cm^3
• Polarizability: 24.990307 Å^3
• Polar Surface Area: 131.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%