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

• ChemBase ID: 41129
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(N1CCC(C(=O)OC)CC1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H19NO4S/c1-11-3-5-13(6-4-11)20(17,18)15-9-7-12(8-10-15)14(16)19-2/h3-6,12H,7-10H2,1-2H3
• InChIKey: KHUQXQXOWOETRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01045650
• PubChem SID: 162045892
• PubChem CID: 683287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7590548
• LogD (pH = 7.4): 1.7590548
• Log P: 1.7590548
• Molar Refractivity: 76.2015 cm^3
• Polarizability: 30.331001 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C; 125-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%