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

• ChemBase ID: 41131
• Molecular Formular: C13H16FNO4S
• Molecular Mass: 301.3338432
• Monoisotopic Mass: 301.07840722
• SMILES: S(=O)(=O)(N1CCC(C(=O)OC)CC1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H16FNO4S/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: JTBNATIWROQSKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-fluorobenzenesulfonyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(4-fluorobenzenesulfonyl)piperidine-4-carboxylate
• Synonyms: Methyl 1-[(4-fluorophenyl)sulphonyl]-4-piperidinecarboxylate; Methyl 1-[(4-fluorophenyl)sulfonyl]-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD02736084
• PubChem SID: 162045894
• PubChem CID: 737720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3883353
• LogD (pH = 7.4): 1.3883353
• Log P: 1.3883353
• Molar Refractivity: 71.3767 cm^3
• Polarizability: 28.325905 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 91 °C; 90-91°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%