1-(4-methylbenzenesulfonyl)-2-phenylaziridine

• ChemBase ID: 245676
• Molecular Formular: C15H15NO2S
• Molecular Mass: 273.3501
• Monoisotopic Mass: 273.08234973
• SMILES: N1(S(=O)(=O)c2ccc(cc2)C)C(C1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC1c1ccccc1
• InChI: InChI=1S/C15H15NO2S/c1-12-7-9-14(10-8-12)19(17,18)16-11-15(16)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3
• InChIKey: KUWCTOOXSUPLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-2-phenylaziridine
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)-2-phenylaziridine
• Synonyms: 1-[(4-methylphenyl)sulfonyl]-2-phenylaziridine

Database IDs

• MDL Number: MFCD00499203
• PubChem SID: 164301586
• PubChem CID: 576319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1527653
• LogD (pH = 7.4): 3.1527653
• Log P: 3.1527653
• Molar Refractivity: 75.3643 cm^3
• Polarizability: 29.906284 Å^3
• Polar Surface Area: 37.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.11

Product Information

• Purity: 95%