benzyl 2-[(chlorosulfonyl)methyl]pyrrolidine-1-carboxylate

• ChemBase ID: 267294
• Molecular Formular: C13H16ClNO4S
• Molecular Mass: 317.78844
• Monoisotopic Mass: 317.04885668
• SMILES: S(=O)(=O)(CC1N(C(=O)OCc2ccccc2)CCC1)Cl
• Canonical SMILES: O=C(N1CCCC1CS(=O)(=O)Cl)OCc1ccccc1
• InChI: InChI=1S/C13H16ClNO4S/c14-20(17,18)10-12-7-4-8-15(12)13(16)19-9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
• InChIKey: WFSXSKWRWQOOAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-[(chlorosulfonyl)methyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-[(chlorosulfonyl)methyl]pyrrolidine-1-carboxylate
• Synonyms: benzyl 2-[(chlorosulfonyl)methyl]pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD16547551
• PubChem SID: 164323204
• PubChem CID: 47002984

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0120797
• LogD (pH = 7.4): 2.0120797
• Log P: 2.0120797
• Molar Refractivity: 75.9647 cm^3
• Polarizability: 30.54738 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.214

Product Information

• Purity: 95%