5-acetamido-2-ethoxybenzene-1-sulfonyl chloride

• ChemBase ID: 232682
• Molecular Formular: C10H12ClNO4S
• Molecular Mass: 277.72458
• Monoisotopic Mass: 277.01755655
• SMILES: S(=O)(=O)(c1cc(NC(=O)C)ccc1OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)Cl)NC(=O)C
• InChI: InChI=1S/C10H12ClNO4S/c1-3-16-9-5-4-8(12-7(2)13)6-10(9)17(11,14)15/h4-6H,3H2,1-2H3,(H,12,13)
• InChIKey: QABZOPQRRCWJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-2-ethoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-acetamido-2-ethoxybenzenesulfonyl chloride
• Synonyms: 5-(acetylamino)-2-ethoxybenzenesulfonyl chloride

Database IDs

• CAS Number: 680618-19-3
• MDL Number: MFCD03424981
• PubChem SID: 164288592
• PubChem CID: 2756259

CALCULATED PROPERTIES

• Acid pKa: 14.221643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3563958
• LogD (pH = 7.4): 1.3563958
• Log P: 1.356396
• Molar Refractivity: 66.327 cm^3
• Polarizability: 25.723854 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -0.207

Product Information

• Purity: 95%