2-methyl-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 74187
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: [N+](=O)(c1cc(c(cc1)C)S(=O)(=O)N)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C7H8N2O4S/c1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3,(H2,8,12,13)
• InChIKey: CLXWMMGXFSZUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 2-methyl-5-nitrobenzenesulfonamide
• Synonyms: 2-Methyl-5-nitrobenzenesulphonamide; 2-Methyl-5-nitrobenzenesulfonamide

Database IDs

• CAS Number: 6269-91-6
• MDL Number: MFCD00115503
• PubChem SID: 162039106
• PubChem CID: 234282

CALCULATED PROPERTIES

• Acid pKa: 9.891284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0326666
• LogD (pH = 7.4): 1.031443
• Log P: 1.0326822
• Molar Refractivity: 50.5818 cm^3
• Polarizability: 19.38404 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-199°C
• Partition Coefficient: 0.602

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%