2-chloro-3-methylbenzene-1-sulfonamide

• ChemBase ID: 247517
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: S(=O)(=O)(c1c(c(ccc1)C)Cl)N
• Canonical SMILES: Cc1cccc(c1Cl)S(=O)(=O)N
• InChI: InChI=1S/C7H8ClNO2S/c1-5-3-2-4-6(7(5)8)12(9,10)11/h2-4H,1H3,(H2,9,10,11)
• InChIKey: VWNXFYAFLZCBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18393670
• PubChem SID: 164303427
• PubChem CID: 71433015

CALCULATED PROPERTIES

• Acid pKa: 9.182556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6966628
• LogD (pH = 7.4): 1.6904522
• Log P: 1.6967427
• Molar Refractivity: 48.0619 cm^3
• Polarizability: 19.33287 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.463

Product Information

• Purity: 95%