benzyl 3-(chlorosulfonyl)piperidine-1-carboxylate

• ChemBase ID: 273329
• Molecular Formular: C13H16ClNO4S
• Molecular Mass: 317.78844
• Monoisotopic Mass: 317.04885668
• SMILES: S(=O)(=O)(C1CN(C(=O)OCc2ccccc2)CCC1)Cl
• Canonical SMILES: O=C(N1CCCC(C1)S(=O)(=O)Cl)OCc1ccccc1
• InChI: InChI=1S/C13H16ClNO4S/c14-20(17,18)12-7-4-8-15(9-12)13(16)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
• InChIKey: MCYGNOGDLRRQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483324
• PubChem SID: 164329239
• PubChem CID: 54592806

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1642687
• LogD (pH = 7.4): 2.1642687
• Log P: 2.1642687
• Molar Refractivity: 76.0885 cm^3
• Polarizability: 30.547594 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.154

Product Information

• Purity: 95%