benzyl 3-[(chlorosulfonyl)methyl]piperidine-1-carboxylate

• ChemBase ID: 271805
• Molecular Formular: C14H18ClNO4S
• Molecular Mass: 331.81502
• Monoisotopic Mass: 331.06450674
• SMILES: S(=O)(=O)(CC1CN(C(=O)OCc2ccccc2)CCC1)Cl
• Canonical SMILES: O=C(N1CCCC(C1)CS(=O)(=O)Cl)OCc1ccccc1
• InChI: InChI=1S/C14H18ClNO4S/c15-21(18,19)11-13-7-4-8-16(9-13)14(17)20-10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
• InChIKey: SGQMTLDEQPNJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089431
• PubChem SID: 164327715
• PubChem CID: 23000683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0568342
• LogD (pH = 7.4): 2.0568342
• Log P: 2.0568342
• Molar Refractivity: 80.9047 cm^3
• Polarizability: 32.374077 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 2.012

Product Information

• Purity: 95%