N-(4-methyl-3-nitrophenyl)methanesulfonamide

• ChemBase ID: 289951
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: CS(=O)(=O)Nc1ccc(C)c([N+](=O)[O-])c1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C8H10N2O4S/c1-6-3-4-7(9-15(2,13)14)5-8(6)10(11)12/h3-5,9H,1-2H3
• InChIKey: WZFHLQAYSGSNKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-3-nitrophenyl)methanesulfonamide
• IUPAC Traditional name: N-(4-methyl-3-nitrophenyl)methanesulfonamide
• Synonyms: N-(4-Methyl-3-nitrophenyl)methanesulfonamide

Database IDs

• CAS Number: 80259-08-1
• PubChem SID: 180675482
• PubChem CID: 2796678

CALCULATED PROPERTIES

• Acid pKa: 8.634759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7995086
• LogD (pH = 7.4): 0.77808034
• Log P: 0.79979056
• Molar Refractivity: 54.1029 cm^3
• Polarizability: 21.229176 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%