N-{2-[4-(2-chloroacetyl)phenyl]ethyl}methanesulfonamide

• ChemBase ID: 251809
• Molecular Formular: C11H14ClNO3S
• Molecular Mass: 275.75176
• Monoisotopic Mass: 275.03829199
• SMILES: S(=O)(=O)(NCCc1ccc(C(=O)CCl)cc1)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1)CCNS(=O)(=O)C
• InChI: InChI=1S/C11H14ClNO3S/c1-17(15,16)13-7-6-9-2-4-10(5-3-9)11(14)8-12/h2-5,13H,6-8H2,1H3
• InChIKey: AYNLOLMEXVSVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(2-chloroacetyl)phenyl]ethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[4-(2-chloroacetyl)phenyl]ethyl}methanesulfonamide
• Synonyms: N-{2-[4-(2-chloroacetyl)phenyl]ethyl}methanesulfonamide

Database IDs

• MDL Number: MFCD07838446
• PubChem SID: 164307719
• PubChem CID: 7131893

CALCULATED PROPERTIES

• Acid pKa: 11.650217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79655194
• LogD (pH = 7.4): 0.7965306
• Log P: 0.7965522
• Molar Refractivity: 67.4872 cm^3
• Polarizability: 26.786356 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.781

Product Information

• Purity: 95%