2-(benzenesulfonyl)-3-phenyloxaziridine

• ChemBase ID: 65173
• Molecular Formular: C13H11NO3S
• Molecular Mass: 261.29634
• Monoisotopic Mass: 261.04596422
• SMILES: c1cccc(c1)C1N(O1)S(=O)(=O)c1ccccc1
• Canonical SMILES: O=S(=O)(N1OC1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C13H11NO3S/c15-18(16,12-9-5-2-6-10-12)14-13(17-14)11-7-3-1-4-8-11/h1-10,13H
• InChIKey: MKHGVMIXRPGHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)-3-phenyloxaziridine
• IUPAC Traditional name: 2-(benzenesulfonyl)-3-phenyloxaziridine
• Synonyms: 3-Phenyl-2-(phenylsulfonyl)-1,2-oxaziridine; 2-(Phenylsulfonyl)-3-phenyloxaziridine; 2-(Benzenesulfonyl)-3-phenyloxaziridine; 3-Phenyl-2-(phenylsulfonyl)-1,2-oxaziridine; 3-Phenyl-2-phenylsulfonyloxaziridine; 3-Phenyl-N-phenylsulfonyloxaziridine; N-(Phenylsulfonyl)phenyloxaziridine; N-Benzenesulfonyl-3-phenyloxaziridine; NSC 268112; Davis Oxaziridine

Database IDs

• CAS Number: 63160-13-4
• MDL Number: MFCD03931864
• PubChem SID: 162030912
• PubChem CID: 320405

CALCULATED PROPERTIES

• Acid pKa: 13.7106905
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.056558
• LogD (pH = 7.4): 3.0565577
• Log P: 3.056558
• Molar Refractivity: 66.7407 cm^3
• Polarizability: 26.996859 Å^3
• Polar Surface Area: 49.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - D194900

Davis Oxaziridine is an oxidizing agent used in the preparation of wide variety of pharmaceutical compounds.

REFERENCES

• Davis, F. et al.: J. Org. Chem., 49, 3241 (1984)
• Cruz-Almanza, R. et al.: Tetrahed. Lett., 38, 183 (1984)