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

• ChemBase ID: 41133
• Molecular Formular: C14H19NO5S
• Molecular Mass: 313.36936
• Monoisotopic Mass: 313.09839371
• SMILES: S(=O)(=O)(N1CCC(C(=O)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C14H19NO5S/c1-19-12-3-5-13(6-4-12)21(17,18)15-9-7-11(8-10-15)14(16)20-2/h3-6,11H,7-10H2,1-2H3
• InChIKey: FUSSYBQNIXEVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02736078
• PubChem SID: 162045896
• PubChem CID: 737721

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0879622
• LogD (pH = 7.4): 1.0879622
• Log P: 1.0879622
• Molar Refractivity: 77.6235 cm^3
• Polarizability: 31.118425 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• 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%