4-(4-acetamidophenyl)benzene-1-sulfonyl chloride

• ChemBase ID: 251831
• Molecular Formular: C14H12ClNO3S
• Molecular Mass: 309.76798
• Monoisotopic Mass: 309.02264193
• SMILES: S(=O)(=O)(c1ccc(c2ccc(NC(=O)C)cc2)cc1)Cl
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C14H12ClNO3S/c1-10(17)16-13-6-2-11(3-7-13)12-4-8-14(9-5-12)20(15,18)19/h2-9H,1H3,(H,16,17)
• InChIKey: BRHSOVIYQUXSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetamidophenyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(4-acetamidophenyl)benzenesulfonyl chloride
• Synonyms: 4'-(acetylamino)-1,1'-biphenyl-4-sulfonyl chloride

Database IDs

• CAS Number: 20443-73-6
• MDL Number: MFCD08271843
• PubChem SID: 164307741
• PubChem CID: 13219382

CALCULATED PROPERTIES

• Acid pKa: 14.288937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8044846
• LogD (pH = 7.4): 2.8044846
• Log P: 2.8044846
• Molar Refractivity: 80.2514 cm^3
• Polarizability: 32.16522 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.077

Product Information

• Purity: 95%