benzyl 3-(chlorosulfonyl)azetidine-1-carboxylate

• ChemBase ID: 273995
• Molecular Formular: C11H12ClNO4S
• Molecular Mass: 289.73528
• Monoisotopic Mass: 289.01755655
• SMILES: S(=O)(=O)(C1CN(C(=O)OCc2ccccc2)C1)Cl
• Canonical SMILES: O=C(N1CC(C1)S(=O)(=O)Cl)OCc1ccccc1
• InChI: InChI=1S/C11H12ClNO4S/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
• InChIKey: NUARHOWMZKPZDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785597
• PubChem SID: 164329905
• PubChem CID: 54592994

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5869464
• LogD (pH = 7.4): 1.5869464
• Log P: 1.5869464
• Molar Refractivity: 66.5785 cm^3
• Polarizability: 26.9006 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.797

Product Information

• Purity: 95%