1-(2-fluoro-4-methanesulfonylphenyl)piperidine-3-carboxylic acid

• ChemBase ID: 22020
• Molecular Formular: C13H16FNO4S
• Molecular Mass: 301.3338432
• Monoisotopic Mass: 301.07840722
• SMILES: c1c(cc(c(c1)N1CC(CCC1)C(=O)O)F)S(=O)(=O)C
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(cc1F)S(=O)(=O)C
• InChI: InChI=1S/C13H16FNO4S/c1-20(18,19)10-4-5-12(11(14)7-10)15-6-2-3-9(8-15)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
• InChIKey: LQDSRWORXHXPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-methanesulfonylphenyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-fluoro-4-methanesulfonylphenyl)piperidine-3-carboxylic acid
• Synonyms: 1-[2-Fluoro-4-(methylsulfonyl)phenyl]piperidine-3-carboxylic acid; 1-[2-Fluoro-4-(methylsulphonyl)phenyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08692426
• PubChem SID: 160985327
• PubChem CID: 44717455

CALCULATED PROPERTIES

• Acid pKa: 3.4678986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7292101
• LogD (pH = 7.4): -2.091412
• Log P: 1.2933183
• Molar Refractivity: 72.9345 cm^3
• Polarizability: 28.094357 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C

Safety Information

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