1-(2-chloro-4-methanesulfonyl-5-methylphenyl)piperidine-3-carboxylic acid

• ChemBase ID: 22181
• Molecular Formular: C14H18ClNO4S
• Molecular Mass: 331.81502
• Monoisotopic Mass: 331.06450674
• SMILES: c1(c(cc(c(c1)N1CC(CCC1)C(=O)O)Cl)S(=O)(=O)C)C
• Canonical SMILES: OC(=O)C1CCCN(C1)c1cc(C)c(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C14H18ClNO4S/c1-9-6-12(11(15)7-13(9)21(2,19)20)16-5-3-4-10(8-16)14(17)18/h6-7,10H,3-5,8H2,1-2H3,(H,17,18)
• InChIKey: VJWGYIYNSBTQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-methanesulfonyl-5-methylphenyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-chloro-4-methanesulfonyl-5-methylphenyl)piperidine-3-carboxylic acid
• Synonyms: 1-[2-Chloro-5-methyl-4-(methylsulphonyl)phenyl]piperidine-3-carboxylic acid; 1-[2-Chloro-5-methyl-4-(methylsulfonyl)phenyl]-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09027742
• PubChem SID: 160985488
• PubChem CID: 44118814

CALCULATED PROPERTIES

• Acid pKa: 3.6109502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38313183
• LogD (pH = 7.4): -1.0711615
• Log P: 2.2680824
• Molar Refractivity: 82.5641 cm^3
• Polarizability: 32.02005 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-185°C

Safety Information

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