1-(4-methylbenzenesulfonyl)pyrrolidin-3-one

• ChemBase ID: 178788
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: C1C(=O)CN(C1)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: O=C1CCN(C1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H13NO3S/c1-9-2-4-11(5-3-9)16(14,15)12-7-6-10(13)8-12/h2-5H,6-8H2,1H3
• InChIKey: BMJNDUPYCKAYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)pyrrolidin-3-one
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)pyrrolidin-3-one
• Synonyms: 1-[(4-Methylphenyl)sulfonyl]-3-pyrrolidinone; 1-Tosyl-3-pyrrolidinone

Database IDs

• CAS Number: 73696-28-3
• PubChem SID: 164234698
• PubChem CID: 535802

CALCULATED PROPERTIES

• Acid pKa: 17.69353
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2860007
• LogD (pH = 7.4): 1.2860007
• Log P: 1.2860007
• Molar Refractivity: 60.8265 cm^3
• Polarizability: 24.10788 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Solid