2-chloro-N-methylbenzene-1-sulfonamide

• ChemBase ID: 43553
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C7H8ClNO2S/c1-9-12(10,11)7-5-3-2-4-6(7)8/h2-5,9H,1H3
• InChIKey: OSFAUZAAZLLTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17260-67-2
• MDL Number: MFCD00859227
• PubChem SID: 162048316
• PubChem CID: 8468051

CALCULATED PROPERTIES

• Acid pKa: 9.095977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4068998
• LogD (pH = 7.4): 1.3993345
• Log P: 1.4069973
• Molar Refractivity: 47.9174 cm^3
• Polarizability: 19.405344 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

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

Product Information

• Purity: >95%