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

• ChemBase ID: 22180
• Molecular Formular: C14H18ClNO4S
• Molecular Mass: 331.81502
• Monoisotopic Mass: 331.06450674
• SMILES: c1(c(cc(c(c1)N1CCC(CC1)C(=O)O)Cl)S(=O)(=O)C)C
• Canonical SMILES: OC(=O)C1CCN(CC1)c1cc(C)c(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C14H18ClNO4S/c1-9-7-12(11(15)8-13(9)21(2,19)20)16-5-3-10(4-6-16)14(17)18/h7-8,10H,3-6H2,1-2H3,(H,17,18)
• InChIKey: FRBJGKLPVTXBFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09027741
• PubChem SID: 160985487
• PubChem CID: 26597708

CALCULATED PROPERTIES

• Acid pKa: 3.7722938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3827024
• LogD (pH = 7.4): -1.1629437
• Log P: 2.112175
• Molar Refractivity: 82.7181 cm^3
• Polarizability: 32.02006 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-241°C

Safety Information

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