methyl 1-(benzenesulfonyl)piperidine-4-carboxylate

• ChemBase ID: 41132
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1CCC(C(=O)OC)CC1)c1ccccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H17NO4S/c1-18-13(15)11-7-9-14(10-8-11)19(16,17)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
• InChIKey: PFLNGTSVVWOTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
• Synonyms: Methyl 1-(phenylsulfonyl)-4-piperidinecarboxylate

Database IDs

• CAS Number: 311794-15-7
• MDL Number: MFCD01045646
• PubChem SID: 162045895
• PubChem CID: 257096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2456334
• LogD (pH = 7.4): 1.2456334
• Log P: 1.2456334
• Molar Refractivity: 71.1603 cm^3
• Polarizability: 28.573061 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%