5-acetamido-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 58796
• Molecular Formular: C9H10ClNO4S
• Molecular Mass: 263.698
• Monoisotopic Mass: 263.00190649
• SMILES: c1c(cc(c(c1)OC)S(=O)(=O)Cl)NC(=O)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)NC(=O)C
• InChI: InChI=1S/C9H10ClNO4S/c1-6(12)11-7-3-4-8(15-2)9(5-7)16(10,13)14/h3-5H,1-2H3,(H,11,12)
• InChIKey: VWKRNDWDKNOMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-acetamido-2-methoxybenzenesulfonyl chloride
• Synonyms: 5-(Acetylamino)-2-methoxybenzenesulfonyl chloride; 5-Acetylamino-2-methoxy-benzenesulfonyl chloride

Database IDs

• CAS Number: 5804-73-9
• MDL Number: MFCD06654939
• PubChem SID: 162063559
• PubChem CID: 79866

CALCULATED PROPERTIES

• Acid pKa: 14.228939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99958795
• LogD (pH = 7.4): 0.9995879
• Log P: 0.99958795
• Molar Refractivity: 61.5784 cm^3
• Polarizability: 23.905289 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): -0.736

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%