4-(benzenesulfonyl)azetidin-2-one

• ChemBase ID: 135583
• Molecular Formular: C9H9NO3S
• Molecular Mass: 211.23766
• Monoisotopic Mass: 211.03031415
• SMILES: c1ccc(cc1)S(=O)(=O)C1CC(=O)N1
• Canonical SMILES: O=C1CC(N1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H9NO3S/c11-8-6-9(10-8)14(12,13)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)
• InChIKey: HTSFUAPDRXCYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)azetidin-2-one
• IUPAC Traditional name: 4-(benzenesulfonyl)azetidin-2-one
• Synonyms: 4-(Phenylsulfonyl)-2-azetidinone; 4-(苯砜基)-2-氮杂环丁酮

Database IDs

• CAS Number: 31899-01-1
• MDL Number: MFCD00272351
• PubChem SID: 162229857; 24873189
• PubChem CID: 4589027

CALCULATED PROPERTIES

• Acid pKa: 9.67839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32728493
• LogD (pH = 7.4): 0.32528958
• Log P: 0.32731044
• Molar Refractivity: 50.1775 cm^3
• Polarizability: 20.521067 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-155 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H9NO3S