1-(2-chloro-4-methanesulfonylphenyl)piperidine-4-carboxylic acid

• ChemBase ID: 91997
• Molecular Formular: C13H16ClNO4S
• Molecular Mass: 317.78844
• Monoisotopic Mass: 317.04885668
• SMILES: N1(c2ccc(cc2Cl)S(=O)(=O)C)CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C13H16ClNO4S/c1-20(18,19)10-2-3-12(11(14)8-10)15-6-4-9(5-7-15)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
• InChIKey: CCCYGCUBXSBKOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-methanesulfonylphenyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-chloro-4-methanesulfonylphenyl)piperidine-4-carboxylic acid
• Synonyms: 1-[2-Chloro-4-(methylsulphonyl)phenyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09027727
• PubChem SID: 162078695
• PubChem CID: 26597567

CALCULATED PROPERTIES

• Acid pKa: 3.6169975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2806353
• LogD (pH = 7.4): -1.7384363
• Log P: 1.5987536
• Molar Refractivity: 77.6769 cm^3
• Polarizability: 30.269775 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-217°C

Safety Information

• Storage Warning: Irritant