4-(2-acetamidoethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 259714
• Molecular Formular: C10H12ClNO3S
• Molecular Mass: 261.72518
• Monoisotopic Mass: 261.02264193
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)C)Cl
• Canonical SMILES: CC(=O)NCCc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H12ClNO3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: VSHNWNOZERVVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-acetamidoethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2-acetamidoethyl)benzenesulfonyl chloride
• Synonyms: 4-(2-acetamidoethyl)benzene-1-sulfonyl chloride; 4-[2-(acetylamino)ethyl]benzenesulfonyl chloride

Database IDs

• CAS Number: 35450-53-4
• MDL Number: MFCD09046122
• PubChem SID: 164315624
• PubChem CID: 3015782

CALCULATED PROPERTIES

• Acid pKa: 13.951647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.152825
• LogD (pH = 7.4): 1.152825
• Log P: 1.1528251
• Molar Refractivity: 62.9244 cm^3
• Polarizability: 24.999104 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -0.953

Product Information

• Purity: 95%