2-(4-methylbenzenesulfonyl)-5-nitropyridin-1-ium-1-olate

• ChemBase ID: 79080
• Molecular Formular: C12H10N2O5S
• Molecular Mass: 294.2832
• Monoisotopic Mass: 294.03104243
• SMILES: S(=O)(=O)(c1[n+](cc(cc1)[N+](=O)[O-])[O-])c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)c1ccc(c[n+]1[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O5S/c1-9-2-5-11(6-3-9)20(18,19)12-7-4-10(14(16)17)8-13(12)15/h2-8H,1H3
• InChIKey: GEYHRYTZBNHECK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonyl)-5-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 2-(4-methylbenzenesulfonyl)-5-nitropyridin-1-ium-1-olate
• Synonyms: 2-[(4-methylphenyl)sulphonyl]-5-nitropyridinium-1-olate

Database IDs

• MDL Number: MFCD00117668
• PubChem SID: 162043843
• PubChem CID: 2774668

CALCULATED PROPERTIES

• Acid pKa: 17.647953
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5105346
• LogD (pH = 7.4): 1.5105346
• Log P: 1.5105346
• Molar Refractivity: 72.7105 cm^3
• Polarizability: 27.697998 Å^3
• Polar Surface Area: 105.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true