5-acetamido-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 31593
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: S(=O)(=O)(c1cc(NC(=O)C)ccc1C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H10ClNO3S/c1-6-3-4-8(11-7(2)12)5-9(6)15(10,13)14/h3-5H,1-2H3,(H,11,12)
• InChIKey: BCGUUSFEJVCVLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-acetamido-2-methylbenzenesulfonyl chloride
• Synonyms: 5-Acetylamino-2-methyl-benzenesulfonyl chloride; 5-(acetylamino)-2-methylbenzenesulfonyl chloride

Database IDs

• CAS Number: 13632-07-0
• MDL Number: MFCD06660768
• PubChem SID: 160994900
• PubChem CID: 83630

CALCULATED PROPERTIES

• Acid pKa: 14.091793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6706806
• LogD (pH = 7.4): 1.6706805
• Log P: 1.6706806
• Molar Refractivity: 60.1564 cm^3
• Polarizability: 23.094511 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): -0.312

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%