3-acetamido-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 19074
• Molecular Formular: C9H10ClNO4S
• Molecular Mass: 263.698
• Monoisotopic Mass: 263.00190649
• SMILES: S(=O)(=O)(c1cc(NC(=O)C)c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H10ClNO4S/c1-6(12)11-8-5-7(16(10,13)14)3-4-9(8)15-2/h3-5H,1-2H3,(H,11,12)
• InChIKey: KRKMAUKQDRAOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-acetamido-4-methoxybenzenesulfonyl chloride
• Synonyms: 3-(acetylamino)-4-methoxybenzenesulfonyl chloride; 3-ACETAMIDO-4-METHOXY BENZENESULPHONYL CHLORIDE; 3-Acetylamino-4-methoxy-benzenesulfonyl chloride

Database IDs

• CAS Number: 3746-67-6
• MDL Number: MFCD00129812
• PubChem SID: 160982381
• PubChem CID: 77351

CALCULATED PROPERTIES

• Acid pKa: 12.272274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9995879
• LogD (pH = 7.4): 0.9995824
• Log P: 0.99958795
• Molar Refractivity: 61.5784 cm^3
• Polarizability: 23.903418 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): -1.326

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%