(2-nitrophenyl)methanesulfonamide

• ChemBase ID: 238496
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: S(=O)(=O)(Cc1c([N+](=O)[O-])cccc1)N
• Canonical SMILES: [O-][N+](=O)c1ccccc1CS(=O)(=O)N
• InChI: InChI=1S/C7H8N2O4S/c8-14(12,13)5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2,(H2,8,12,13)
• InChIKey: SNCFSWRNEADGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-nitrophenyl)methanesulfonamide
• IUPAC Traditional name: (2-nitrophenyl)methanesulfonamide
• Synonyms: (2-nitrophenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD12783430
• PubChem SID: 164294406
• PubChem CID: 13266249

CALCULATED PROPERTIES

• Acid pKa: 10.136922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28138813
• LogD (pH = 7.4): 0.28069258
• Log P: 0.281397
• Molar Refractivity: 50.128 cm^3
• Polarizability: 19.484419 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -0.063

Product Information

• Purity: 95%