6-nitronaphtho[1,2-d][1,2,3]oxadiazole-5-sulfonic acid

• ChemBase ID: 111746
• Molecular Formular: C10H5N3O6S
• Molecular Mass: 295.2282
• Monoisotopic Mass: 294.9899059
• SMILES: OS(=O)(=O)c1c2c(cccc2[N+](=O)[O-])c2nnoc2c1
• Canonical SMILES: [O-][N+](=O)c1cccc2c1c(cc1c2nno1)S(=O)(=O)O
• InChI: InChI=1S/C10H5N3O6S/c14-13(15)6-3-1-2-5-9(6)8(20(16,17)18)4-7-10(5)11-12-19-7/h1-4H,(H,16,17,18)
• InChIKey: QTNNNQRTPXXUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitronaphtho[1,2-d][1,2,3]oxadiazole-5-sulfonic acid
• IUPAC Traditional name: 6-nitronaphtho[1,2-d][1,2,3]oxadiazole-5-sulfonic acid
• Synonyms: 1-DIAZO-2-HYDROXY-5-NITRONAPHTHALENE-4-SULFONIC ACID

Database IDs

• PubChem SID: 162106592
• PubChem CID: 44135814

CALCULATED PROPERTIES

• Acid pKa: -2.415187
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.9043864
• LogD (pH = 7.4): -0.90438753
• Log P: -0.6382081
• Molar Refractivity: 66.2101 cm^3
• Polarizability: 27.063307 Å^3
• Polar Surface Area: 139.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220726

MP Biomedicals Rare Chemical collection