benzyl 3-(methanesulfonyloxy)azetidine-1-carboxylate

• ChemBase ID: 276453
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: S(=O)(=O)(OC1CN(C(=O)OCc2ccccc2)C1)C
• Canonical SMILES: O=C(N1CC(C1)OS(=O)(=O)C)OCc1ccccc1
• InChI: InChI=1S/C12H15NO5S/c1-19(15,16)18-11-7-13(8-11)12(14)17-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
• InChIKey: LYKMKJYTJCYXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(methanesulfonyloxy)azetidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-(methanesulfonyloxy)azetidine-1-carboxylate
• Synonyms: benzyl 3-(methanesulfonyloxy)azetidine-1-carboxylate

Database IDs

• MDL Number: MFCD19382192
• PubChem SID: 164332363
• PubChem CID: 54594194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8951324
• LogD (pH = 7.4): 0.8951324
• Log P: 0.8951324
• Molar Refractivity: 67.2415 cm^3
• Polarizability: 27.5123 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.607

Product Information

• Purity: 95%