methyl 1-(4-chlorobenzenesulfonyl)piperidine-4-carboxylate

• ChemBase ID: 41130
• Molecular Formular: C13H16ClNO4S
• Molecular Mass: 317.78844
• Monoisotopic Mass: 317.04885668
• SMILES: S(=O)(=O)(N1CCC(C(=O)OC)CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H16ClNO4S/c1-19-13(16)10-6-8-15(9-7-10)20(17,18)12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3
• InChIKey: MIFDXCORWWJRKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-chlorobenzenesulfonyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(4-chlorobenzenesulfonyl)piperidine-4-carboxylate
• Synonyms: Methyl 1-[(4-chlorophenyl)sulfonyl]-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD01045654
• PubChem SID: 162045893
• PubChem CID: 737719

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.849678
• LogD (pH = 7.4): 1.849678
• Log P: 1.849678
• Molar Refractivity: 75.9651 cm^3
• Polarizability: 30.50493 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%