(2S)-2-benzyl-1-(4-methylbenzenesulfonyl)aziridine

• ChemBase ID: 145648
• Molecular Formular: C16H17NO2S
• Molecular Mass: 287.37668
• Monoisotopic Mass: 287.09799979
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1C[C@@H]1Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1C[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C16H17NO2S/c1-13-7-9-16(10-8-13)20(18,19)17-12-15(17)11-14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-,17?/m0/s1
• InChIKey: ISURUORMAKCTFF-MYJWUSKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-benzyl-1-(4-methylbenzenesulfonyl)aziridine
• IUPAC Traditional name: (2S)-2-benzyl-1-(4-methylbenzenesulfonyl)aziridine
• Synonyms: (S)-(+)-2-Benzyl-1-(p-tolylsulfonyl)aziridine; (S)-(+)-2-苄基-1-(对甲苯磺酰基)氮杂环丙烷

Database IDs

• CAS Number: 62596-64-9
• MDL Number: MFCD00799479
• PubChem SID: 24870129; 162239852
• PubChem CID: 10989824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4414265
• LogD (pH = 7.4): 3.4414265
• Log P: 3.4414265
• Molar Refractivity: 80.1193 cm^3
• Polarizability: 31.751532 Å^3
• Polar Surface Area: 37.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94 °C(lit.)
• Optical Rotation: [α]20/D +8.8°, c = 1.3 in toluene

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H17NO2S

DETAILS

Sigma Aldrich - 464015

Packaging
1, 5 g in glass bottle