1-(4-fluorobenzenesulfonyl)piperidine-4-carbonyl chloride

• ChemBase ID: 116339
• Molecular Formular: C12H13ClFNO3S
• Molecular Mass: 305.7529232
• Monoisotopic Mass: 305.02887018
• SMILES: S(=O)(=O)(N1CCC(C(=O)Cl)CC1)c1ccc(cc1)F
• Canonical SMILES: ClC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H13ClFNO3S/c13-12(16)9-5-7-15(8-6-9)19(17,18)11-3-1-10(14)2-4-11/h1-4,9H,5-8H2
• InChIKey: JXGAKGUQYUVHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzenesulfonyl)piperidine-4-carbonyl chloride
• IUPAC Traditional name: 1-(4-fluorobenzenesulfonyl)piperidine-4-carbonyl chloride
• Synonyms: 1-[(4-Fluorophenyl)sulfonyl]piperidine-4-carbonyl chloride

Database IDs

• MDL Number: MFCD09743226
• PubChem SID: 162101194
• PubChem CID: 42281715

CALCULATED PROPERTIES

• Acid pKa: 19.242874
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7757709
• LogD (pH = 7.4): 1.7757709
• Log P: 1.7757709
• Molar Refractivity: 70.4661 cm^3
• Polarizability: 27.696043 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.687

Product Information

• Purity: 95+%