4-chloro-N-methylbenzene-1-sulfonamide

• ChemBase ID: 43552
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C7H8ClNO2S/c1-9-12(10,11)7-4-2-6(8)3-5-7/h2-5,9H,1H3
• InChIKey: PJHYEBDREIJPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-methylbenzenesulfonamide
• Synonyms: 4-Chloro-N-methylbenzenesulphonamide; 4-Chloro-N-methylbenzenesulfonamide

Database IDs

• CAS Number: 6333-79-5
• MDL Number: MFCD00464330
• PubChem SID: 162048315
• PubChem CID: 232992

CALCULATED PROPERTIES

• Acid pKa: 9.64254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4069697
• LogD (pH = 7.4): 1.4048032
• Log P: 1.4069973
• Molar Refractivity: 47.9174 cm^3
• Polarizability: 19.383846 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54 °C; 52-54°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%