tert-butyl 3-[(4-methylbenzenesulfonyl)oxy]azetidine-1-carboxylate

• ChemBase ID: 294019
• Molecular Formular: C15H21NO5S
• Molecular Mass: 327.39594
• Monoisotopic Mass: 327.11404378
• SMILES: O=C(N1CC(OS(=O)(=O)c2ccc(C)cc2)C1)OC(C)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO5S/c1-11-5-7-13(8-6-11)22(18,19)21-12-9-16(10-12)14(17)20-15(2,3)4/h5-8,12H,9-10H2,1-4H3
• InChIKey: RIOKPEBUTRGTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(4-methylbenzenesulfonyl)oxy]azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(4-methylbenzenesulfonyl)oxy]azetidine-1-carboxylate
• Synonyms: tert-Butyl 3-(tosyloxy)azetidine-1-carboxylate

Database IDs

• CAS Number: 605655-08-1
• PubChem SID: 180679550
• PubChem CID: 57351432

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8525665
• LogD (pH = 7.4): 2.8525665
• Log P: 2.8525665
• Molar Refractivity: 81.6247 cm^3
• Polarizability: 32.88574 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%