2-(4-methylbenzenesulfonyl)-3-phenyloxaziridine

• ChemBase ID: 289572
• Molecular Formular: C14H13NO3S
• Molecular Mass: 275.32292
• Monoisotopic Mass: 275.06161428
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1OC1c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1OC1c1ccccc1
• InChI: InChI=1S/C14H13NO3S/c1-11-7-9-13(10-8-11)19(16,17)15-14(18-15)12-5-3-2-4-6-12/h2-10,14H,1H3
• InChIKey: SYTQRZCKINWJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonyl)-3-phenyloxaziridine
• IUPAC Traditional name: 2-(4-methylbenzenesulfonyl)-3-phenyloxaziridine
• Synonyms: 3-Phenyl-2-tosyl-1,2-oxaziridine

Database IDs

• CAS Number: 63160-12-3
• PubChem SID: 180675103
• PubChem CID: 10967742

CALCULATED PROPERTIES

• Polar Surface Area: 49.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.711197
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5699792
• LogD (pH = 7.4): 3.569979
• Log P: 3.5699792
• Molar Refractivity: 71.7819 cm^3
• Polarizability: 28.758873 Å^3

PROPERTIES

Product Information

• Purity: 95+%