methyl 1-(benzenesulfonyl)azetidine-3-carboxylate

• ChemBase ID: 290990
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: O=C(C1CN(S(=O)(=O)c2ccccc2)C1)OC
• Canonical SMILES: COC(=O)C1CN(C1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H13NO4S/c1-16-11(13)9-7-12(8-9)17(14,15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
• InChIKey: RJQDUKAKDSLZDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(benzenesulfonyl)azetidine-3-carboxylate
• IUPAC Traditional name: methyl 1-(benzenesulfonyl)azetidine-3-carboxylate
• Synonyms: Methyl 1-(phenylsulfonyl)azetidine-3-carboxylate

Database IDs

• CAS Number: 1334499-99-8
• PubChem SID: 180676521
• PubChem CID: 54758754

CALCULATED PROPERTIES

• Molar Refractivity: 61.6503 cm^3
• Polarizability: 24.913721 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.668311
• LogD (pH = 7.4): 0.668311
• Log P: 0.668311

PROPERTIES

Product Information

• Purity: 95+%