4-acetamido-2,6-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 256605
• Molecular Formular: C10H12ClNO3S
• Molecular Mass: 261.72518
• Monoisotopic Mass: 261.02264193
• SMILES: S(=O)(=O)(c1c(cc(NC(=O)C)cc1C)C)Cl
• Canonical SMILES: CC(=O)Nc1cc(C)c(c(c1)C)S(=O)(=O)Cl
• InChI: InChI=1S/C10H12ClNO3S/c1-6-4-9(12-8(3)13)5-7(2)10(6)16(11,14)15/h4-5H,1-3H3,(H,12,13)
• InChIKey: XQFBWESVEXROIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-2,6-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-acetamido-2,6-dimethylbenzenesulfonyl chloride
• Synonyms: 4-(acetylamino)-2,6-dimethylbenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09045466
• PubChem SID: 164312515
• PubChem CID: 10659107

CALCULATED PROPERTIES

• Acid pKa: 13.387892
• 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: 24.84754 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.187

Product Information

• Purity: 95%