3-acetamido-4-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 276865
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: S(=O)(=O)(c1cc(NC(=O)C)c(cc1)C)Cl
• Canonical SMILES: CC(=O)Nc1cc(ccc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H10ClNO3S/c1-6-3-4-8(15(10,13)14)5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)
• InChIKey: BMNVFEOZSRZGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-4-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-acetamido-4-methylbenzenesulfonyl chloride
• Synonyms: 3-acetamido-4-methylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200074
• PubChem SID: 164332775
• PubChem CID: 54594388

CALCULATED PROPERTIES

• Acid pKa: 13.847229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6706806
• LogD (pH = 7.4): 1.6706804
• Log P: 1.6706806
• Molar Refractivity: 60.1564 cm^3
• Polarizability: 23.093931 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): -0.962

Product Information

• Purity: 95%