1-(4-fluorobenzenesulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 113353
• Molecular Formular: C12H14FNO4S
• Molecular Mass: 287.3072632
• Monoisotopic Mass: 287.06275715
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H14FNO4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8H2,(H,15,16)
• InChIKey: YHEGAHHBWFRTCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzenesulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorobenzenesulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-((4-fluorophenyl)sulfonyl)piperidine-3-carboxylic acid; 1-[(4-Fluorophenyl)sulfonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD02656005
• PubChem SID: 162098375
• PubChem CID: 2770512

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.6215663
• LogD (pH = 7.4): -1.9856085
• Log P: 1.3983488
• Molar Refractivity: 66.4536 cm^3
• Polarizability: 26.271437 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.470606
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Partition Coefficient: 0.787
• Hydrophobicity(logP): 1.883

Product Information

• Purity: 95%; 95+%