4-acetamido-2,5-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 24202
• Molecular Formular: C10H12ClNO3S
• Molecular Mass: 261.72518
• Monoisotopic Mass: 261.02264193
• SMILES: c1(c(cc(c(c1)C)NC(=O)C)C)S(=O)(=O)Cl
• Canonical SMILES: CC(=O)Nc1cc(C)c(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C10H12ClNO3S/c1-6-5-10(16(11,14)15)7(2)4-9(6)12-8(3)13/h4-5H,1-3H3,(H,12,13)
• InChIKey: JHXCPQSHKJZIOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-2,5-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-acetamido-2,5-dimethylbenzenesulfonyl chloride
• Synonyms: 4-Acetylamino-2,5-dimethyl-benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08445689
• PubChem SID: 160987509
• PubChem CID: 12757684

CALCULATED PROPERTIES

• Acid pKa: 13.448875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.184102
• LogD (pH = 7.4): 2.1841016
• Log P: 2.184102
• Molar Refractivity: 65.1976 cm^3
• Polarizability: 24.846176 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false