3-methyl-4-nitrobenzene-1-sulfonamide

• ChemBase ID: 275309
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: S(=O)(=O)(c1cc(c([N+](=O)[O-])cc1)C)N
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C)S(=O)(=O)N
• InChI: InChI=1S/C7H8N2O4S/c1-5-4-6(14(8,12)13)2-3-7(5)9(10)11/h2-4H,1H3,(H2,8,12,13)
• InChIKey: VYNKVFONHWQCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 3-methyl-4-nitrobenzenesulfonamide
• Synonyms: 3-methyl-4-nitrobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD03618402
• PubChem SID: 164331219
• PubChem CID: 54593625

CALCULATED PROPERTIES

• Acid pKa: 9.683681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0326569
• LogD (pH = 7.4): 1.0306857
• Log P: 1.0326822
• Molar Refractivity: 50.5818 cm^3
• Polarizability: 19.38475 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.995

Product Information

• Purity: 95%