ethyl (2S)-1-(4-methylbenzenesulfonyl)-2-(trifluoromethyl)aziridine-2-carboxylate

• ChemBase ID: 64088
• Molecular Formular: C13H14F3NO4S
• Molecular Mass: 337.3147696
• Monoisotopic Mass: 337.05956359
• SMILES: S(=O)(=O)(N1C[C@]1(C(=O)OCC)C(F)(F)F)c1ccc(C)cc1
• Canonical SMILES: CCOC(=O)[C@@]1(CN1S(=O)(=O)c1ccc(cc1)C)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO4S/c1-3-21-11(18)12(13(14,15)16)8-17(12)22(19,20)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3/t12-,17?/m0/s1
• InChIKey: DTYJPFWFBVNTIU-WHUIICBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-1-(4-methylbenzenesulfonyl)-2-(trifluoromethyl)aziridine-2-carboxylate
• IUPAC Traditional name: ethyl (2S)-1-(4-methylbenzenesulfonyl)-2-(trifluoromethyl)aziridine-2-carboxylate
• Synonyms: (S)-Ethyl 1-tosyl-2-(trifluoromethyl)-aziridine-2-carboxylate

Database IDs

• CAS Number: 644976-57-8
• MDL Number: MFCD20275210
• PubChem SID: 162029827
• PubChem CID: 56837208

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.592221
• LogD (pH = 7.4): 2.592221
• Log P: 2.592221
• Molar Refractivity: 71.8439 cm^3
• Polarizability: 28.001255 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false