N-hydroxy-4-nitro-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 251246
• Molecular Formular: C12H10N2O5S
• Molecular Mass: 294.2832
• Monoisotopic Mass: 294.03104243
• SMILES: S(=O)(=O)(N(c1ccccc1)O)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: ON(S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C12H10N2O5S/c15-13(16)10-6-8-12(9-7-10)20(18,19)14(17)11-4-2-1-3-5-11/h1-9,17H
• InChIKey: BNVSERVWWBUAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-4-nitro-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: N-hydroxy-4-nitro-N-phenylbenzenesulfonamide
• Synonyms: N-hydroxy-4-nitro-N-phenylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD03147228
• PubChem SID: 164307156
• PubChem CID: 47002115

CALCULATED PROPERTIES

• Acid pKa: 12.501669
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3977134
• LogD (pH = 7.4): 2.39771
• Log P: 2.3977137
• Molar Refractivity: 71.9795 cm^3
• Polarizability: 27.760607 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 40°C
• Hydrophobicity(logP): 1.675

Product Information

• Purity: 95%