(4-nitrophenyl)methanesulfonamide

• ChemBase ID: 253548
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: S(=O)(=O)(Cc1ccc([N+](=O)[O-])cc1)N
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CS(=O)(=O)N
• InChI: InChI=1S/C7H8N2O4S/c8-14(12,13)5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2,(H2,8,12,13)
• InChIKey: VYLIVAAMSLPRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)methanesulfonamide
• IUPAC Traditional name: (4-nitrophenyl)methanesulfonamide
• Synonyms: 1-(4-nitrophenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD06661253
• PubChem SID: 164309458
• PubChem CID: 2755281

CALCULATED PROPERTIES

• Acid pKa: 10.680584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28139448
• LogD (pH = 7.4): 0.2811954
• Log P: 0.281397
• Molar Refractivity: 50.128 cm^3
• Polarizability: 19.484028 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.017

Product Information

• Purity: 95%