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

• ChemBase ID: 22095
• Molecular Formular: C13H16FNO4S
• Molecular Mass: 301.3338432
• Monoisotopic Mass: 301.07840722
• SMILES: c1(ccc(c(c1)S(=O)(=O)C)N1CC(CCC1)C(=O)O)F
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(cc1S(=O)(=O)C)F
• InChI: InChI=1S/C13H16FNO4S/c1-20(18,19)12-7-10(14)4-5-11(12)15-6-2-3-9(8-15)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
• InChIKey: AAYAFMIVXVHLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692470
• PubChem SID: 160985402
• PubChem CID: 44717457

CALCULATED PROPERTIES

• Acid pKa: 3.631701
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5715815
• LogD (pH = 7.4): -2.0384438
• Log P: 1.2933183
• Molar Refractivity: 72.9345 cm^3
• Polarizability: 28.095541 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-180°C

Safety Information

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