5-(2-acetamidoethyl)-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 245649
• Molecular Formular: C11H14ClNO4S
• Molecular Mass: 291.75116
• Monoisotopic Mass: 291.03320661
• SMILES: S(=O)(=O)(c1c(ccc(c1)CCNC(=O)C)OC)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)CCNC(=O)C
• InChI: InChI=1S/C11H14ClNO4S/c1-8(14)13-6-5-9-3-4-10(17-2)11(7-9)18(12,15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)
• InChIKey: IFACJDQHEJAQAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-acetamidoethyl)-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-(2-acetamidoethyl)-2-methoxybenzenesulfonyl chloride
• Synonyms: 5-(2-acetamidoethyl)-2-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09046954
• PubChem SID: 164301559
• PubChem CID: 16774558

CALCULATED PROPERTIES

• Acid pKa: 13.941231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99515367
• LogD (pH = 7.4): 0.9951537
• Log P: 0.99515384
• Molar Refractivity: 69.3876 cm^3
• Polarizability: 27.555513 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): -1.034

Product Information

• Purity: 95%