N-methyl-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 90035
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: S(=O)(=O)(c1cc(ccc1)[N+](=O)[O-])NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O4S/c1-8-14(12,13)7-4-2-3-6(5-7)9(10)11/h2-5,8H,1H3
• InChIKey: FKHDGRMKIXBKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-methyl-3-nitrobenzenesulfonamide
• Synonyms: N-METHYL 3-NITROBENZENESULFONAMIDE; N-Methyl-3-nitrobenzenesulphonamide 98%

Database IDs

• CAS Number: 58955-78-5
• MDL Number: MFCD00474673
• PubChem SID: 162076890
• PubChem CID: 579071

CALCULATED PROPERTIES

• Acid pKa: 9.461355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74289477
• LogD (pH = 7.4): 0.73961216
• Log P: 0.74293685
• Molar Refractivity: 49.4331 cm^3
• Polarizability: 19.45296 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%