benzyl 3-sulfamoylazetidine-1-carboxylate

• ChemBase ID: 285662
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: S(=O)(=O)(C1CN(C(=O)OCc2ccccc2)C1)N
• Canonical SMILES: O=C(N1CC(C1)S(=O)(=O)N)OCc1ccccc1
• InChI: InChI=1S/C11H14N2O4S/c12-18(15,16)10-6-13(7-10)11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,12,15,16)
• InChIKey: GMBCPFPNESHHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-sulfamoylazetidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-sulfamoylazetidine-1-carboxylate
• Synonyms: benzyl 3-sulfamoylazetidine-1-carboxylate

Database IDs

• MDL Number: MFCD21602605
• PubChem SID: 180671193
• PubChem CID: 72133015

CALCULATED PROPERTIES

• Acid pKa: 11.034408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24667303
• LogD (pH = 7.4): 0.24658488
• Log P: 0.24667417
• Molar Refractivity: 64.5422 cm^3
• Polarizability: 26.105108 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%