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

• ChemBase ID: 79079
• Molecular Formular: C11H7ClN2O5S
• Molecular Mass: 314.70168
• Monoisotopic Mass: 313.97642001
• SMILES: S(=O)(=O)(c1[n+](cc(cc1)[N+](=O)[O-])[O-])c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)c1ccc(c[n+]1[O-])[N+](=O)[O-]
• InChI: InChI=1S/C11H7ClN2O5S/c12-8-1-4-10(5-2-8)20(18,19)11-6-3-9(14(16)17)7-13(11)15/h1-7H
• InChIKey: CWTLKYCMNTVRJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00117667
• PubChem SID: 162043842
• PubChem CID: 2774667

CALCULATED PROPERTIES

• Acid pKa: 17.646843
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6011579
• LogD (pH = 7.4): 1.6011579
• Log P: 1.6011579
• Molar Refractivity: 72.4741 cm^3
• Polarizability: 27.905571 Å^3
• Polar Surface Area: 105.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true