4-(acetamidomethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 231433
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C)cc1)Cl
• Canonical SMILES: CC(=O)NCc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H10ClNO3S/c1-7(12)11-6-8-2-4-9(5-3-8)15(10,13)14/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: WRGHKTBZVWARIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetamidomethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(acetamidomethyl)benzenesulfonyl chloride
• Synonyms: 4-(Acetylamino-methyl)-benzenesulfonyl chloride

Database IDs

• CAS Number: 28073-51-0
• MDL Number: MFCD07325238
• PubChem SID: 164287343
• PubChem CID: 3781579

CALCULATED PROPERTIES

• Acid pKa: 13.620994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8641638
• LogD (pH = 7.4): 0.86416364
• Log P: 0.8641639
• Molar Refractivity: 58.1694 cm^3
• Polarizability: 23.17294 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): -1.022

Product Information

• Purity: 95%