benzyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate

• ChemBase ID: 271707
• Molecular Formular: C14H18ClNO4S
• Molecular Mass: 331.81502
• Monoisotopic Mass: 331.06450674
• SMILES: S(=O)(=O)(CC1CCN(C(=O)OCc2ccccc2)CC1)Cl
• Canonical SMILES: O=C(N1CCC(CC1)CS(=O)(=O)Cl)OCc1ccccc1
• InChI: InChI=1S/C14H18ClNO4S/c15-21(18,19)11-13-6-8-16(9-7-13)14(17)20-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
• InChIKey: JOQRDARBUIIJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate
• Synonyms: benzyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD18089412
• PubChem SID: 164327617
• PubChem CID: 50988934

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0152774
• LogD (pH = 7.4): 2.0152774
• Log P: 2.0152774
• Molar Refractivity: 81.0035 cm^3
• Polarizability: 32.374073 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.012

Product Information

• Purity: 95%