4-chloro-N-(2-ethylphenyl)benzene-1-sulfonamide

• ChemBase ID: 299101
• Molecular Formular: C14H14ClNO2S
• Molecular Mass: 295.78446
• Monoisotopic Mass: 295.04337737
• SMILES: CCc1ccccc1NS(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: CCc1ccccc1NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H14ClNO2S/c1-2-11-5-3-4-6-14(11)16-19(17,18)13-9-7-12(15)8-10-13/h3-10,16H,2H2,1H3
• InChIKey: XLAJPSBESDKJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-ethylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(2-ethylphenyl)benzenesulfonamide
• Synonyms: 4-Chloro-2'-ethylbenzenesulfonanilide; 4-Chloro-N-(2-ethylphenyl)benzenesulfonamide

Database IDs

• CAS Number: 6884-98-6
• MDL Number: MFCD00159273
• PubChem SID: 180684632
• PubChem CID: 765849

CALCULATED PROPERTIES

• Acid pKa: 7.8882318
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0213757
• LogD (pH = 7.4): 3.9165592
• Log P: 4.022946
• Molar Refractivity: 77.3372 cm^3
• Polarizability: 30.67038 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%