N-(3-chloro-4-methylphenyl)methanesulfonamide

• ChemBase ID: 43018
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)C)Cl)C
• Canonical SMILES: Cc1ccc(cc1Cl)NS(=O)(=O)C
• InChI: InChI=1S/C8H10ClNO2S/c1-6-3-4-7(5-8(6)9)10-13(2,11)12/h3-5,10H,1-2H3
• InChIKey: IECJHCNQWJZFEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methylphenyl)methanesulfonamide
• IUPAC Traditional name: N-(3-chloro-4-methylphenyl)methanesulfonamide
• Synonyms: N-(3-Chloro-4-methylphenyl)methanesulfonamide

Database IDs

• CAS Number: 71270-61-6
• MDL Number: MFCD01212924
• PubChem SID: 162047781
• PubChem CID: 669021

CALCULATED PROPERTIES

• Acid pKa: 9.924016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4638366
• LogD (pH = 7.4): 1.4627017
• Log P: 1.4638511
• Molar Refractivity: 52.5872 cm^3
• Polarizability: 21.160234 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%