2-chloro-N-[4-(ethanesulfonyl)-2-hydroxyphenyl]acetamide

• ChemBase ID: 261478
• Molecular Formular: C10H12ClNO4S
• Molecular Mass: 277.72458
• Monoisotopic Mass: 277.01755655
• SMILES: S(=O)(=O)(c1cc(c(NC(=O)CCl)cc1)O)CC
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1O)S(=O)(=O)CC
• InChI: InChI=1S/C10H12ClNO4S/c1-2-17(15,16)7-3-4-8(9(13)5-7)12-10(14)6-11/h3-5,13H,2,6H2,1H3,(H,12,14)
• InChIKey: IZCGHWURQBAIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(ethanesulfonyl)-2-hydroxyphenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(ethanesulfonyl)-2-hydroxyphenyl]acetamide
• Synonyms: 2-chloro-N-[4-(ethanesulfonyl)-2-hydroxyphenyl]acetamide

Database IDs

• MDL Number: MFCD00791329
• PubChem SID: 164317388
• PubChem CID: 19167103

CALCULATED PROPERTIES

• Acid pKa: 7.707515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79137635
• LogD (pH = 7.4): 0.62175447
• Log P: 0.7940404
• Molar Refractivity: 66.3243 cm^3
• Polarizability: 25.602196 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.16

Product Information

• Purity: 95%