3-acetamidobenzene-1-sulfonyl chloride

• ChemBase ID: 18484
• Molecular Formular: C8H8ClNO3S
• Molecular Mass: 233.67202
• Monoisotopic Mass: 232.9913418
• SMILES: S(=O)(=O)(c1cc(NC(=O)C)ccc1)Cl
• Canonical SMILES: CC(=O)Nc1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO3S/c1-6(11)10-7-3-2-4-8(5-7)14(9,12)13/h2-5H,1H3,(H,10,11)
• InChIKey: BSNCGXHXSOEIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamidobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-acetamidobenzenesulfonyl chloride
• Synonyms: 3-Acetylamino-benzenesulfonyl chloride; 3-acetamidobenzene-1-sulfonyl chloride; 3-(acetylamino)benzenesulfonyl chloride

Database IDs

• CAS Number: 23905-46-6
• MDL Number: MFCD02222873
• PubChem SID: 160981791
• PubChem CID: 3157455

CALCULATED PROPERTIES

• Acid pKa: 13.77192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1572592
• LogD (pH = 7.4): 1.157259
• Log P: 1.1572592
• Molar Refractivity: 55.1152 cm^3
• Polarizability: 21.344194 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): -0.811

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%