benzyl 4-(chlorosulfonyl)piperidine-1-carboxylate

• ChemBase ID: 89152
• Molecular Formular: C13H16ClNO4S
• Molecular Mass: 317.78844
• Monoisotopic Mass: 317.04885668
• SMILES: N1(CCC(S(=O)(=O)Cl)CC1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)S(=O)(=O)Cl)OCc1ccccc1
• InChI: InChI=1S/C13H16ClNO4S/c14-20(17,18)12-6-8-15(9-7-12)13(16)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
• InChIKey: HEGCWAOVTPVFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(chlorosulfonyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(chlorosulfonyl)piperidine-1-carboxylate
• Synonyms: N-(Benzyloxycarbonyl)piperidine-4-sulphonyl chloride; Piperidine-4-sulphonyl chloride, N-CBZ protected; N-BENZYLOXYCARBONYL-4-PIPERIDINESULFONYL CHLORIDE; benzyl 4-(chlorosulfonyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 287953-54-2
• MDL Number: MFCD05664659
• PubChem SID: 162076036
• PubChem CID: 21931260

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7068659
• LogD (pH = 7.4): 1.7068659
• Log P: 1.7068659
• Molar Refractivity: 76.3093 cm^3
• Polarizability: 30.547512 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.393

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 95%; 95+%; 98%