3-chloro-2-methylbenzene-1-sulfonamide

• ChemBase ID: 73359
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: Clc1cccc(c1C)S(=O)(=O)N
• Canonical SMILES: Clc1cccc(c1C)S(=O)(=O)N
• InChI: InChI=1S/C7H8ClNO2S/c1-5-6(8)3-2-4-7(5)12(9,10)11/h2-4H,1H3,(H2,9,10,11)
• InChIKey: JHIDHTQDDZCASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-chloro-2-methylbenzenesulfonamide
• Synonyms: 3-Chloro-2-methylbenzenesulphonamide

Database IDs

• MDL Number: MFCD00234295
• PubChem SID: 162038279
• PubChem CID: 817231

CALCULATED PROPERTIES

• Acid pKa: 9.7609005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6967216
• LogD (pH = 7.4): 1.6950706
• Log P: 1.6967427
• Molar Refractivity: 48.0619 cm^3
• Polarizability: 19.308722 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant