N-[4-(3-chloropropanesulfonyl)phenyl]acetamide

• ChemBase ID: 274445
• Molecular Formular: C11H14ClNO3S
• Molecular Mass: 275.75176
• Monoisotopic Mass: 275.03829199
• SMILES: S(=O)(=O)(c1ccc(NC(=O)C)cc1)CCCCl
• Canonical SMILES: ClCCCS(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C11H14ClNO3S/c1-9(14)13-10-3-5-11(6-4-10)17(15,16)8-2-7-12/h3-6H,2,7-8H2,1H3,(H,13,14)
• InChIKey: VRKKNDAXAMMISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-chloropropanesulfonyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(3-chloropropanesulfonyl)phenyl]acetamide
• Synonyms: N-{4-[(3-chloropropane)sulfonyl]phenyl}acetamide

Database IDs

• MDL Number: MFCD09727864
• PubChem SID: 164330355
• PubChem CID: 14005903

CALCULATED PROPERTIES

• Acid pKa: 13.496197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92790353
• LogD (pH = 7.4): 0.9279032
• Log P: 0.92790353
• Molar Refractivity: 69.0503 cm^3
• Polarizability: 26.758877 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.085

Product Information

• Purity: 95%