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

• ChemBase ID: 310058
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: S(=O)(=O)(N1CC(=O)C1)c1ccc(cc1)C
• Canonical SMILES: O=C1CN(C1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H11NO3S/c1-8-2-4-10(5-3-8)15(13,14)11-6-9(12)7-11/h2-5H,6-7H2,1H3
• InChIKey: YRVBXEVVGIQJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)azetidin-3-one
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)azetidin-3-one
• Synonyms: 1-[(4-methylphenyl)sulfonyl]-3-azetidinone

Database IDs

• CAS Number: 76543-27-6
• MDL Number: MFCD00129860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.048988
• LogD (pH = 7.4): 1.048988
• Log P: 1.048988
• Molar Refractivity: 56.1271 cm^3
• Polarizability: 22.27664 Å^3
• Polar Surface Area: 54.45 Å^2