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

• ChemBase ID: 22153
• Molecular Formular: C13H16ClNO4S
• Molecular Mass: 317.78844
• Monoisotopic Mass: 317.04885668
• SMILES: c1c(cc(c(c1)N1CC(CCC1)C(=O)O)Cl)S(=O)(=O)C
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C13H16ClNO4S/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: HIVMFHRRCYJFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09027729
• PubChem SID: 160985460
• PubChem CID: 44118809

CALCULATED PROPERTIES

• Acid pKa: 3.474184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.261941
• LogD (pH = 7.4): -1.6283109
• Log P: 1.754661
• Molar Refractivity: 77.5229 cm^3
• Polarizability: 30.269764 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91°C

Safety Information

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