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

• ChemBase ID: 22196
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: c1c(ccc(c1C)N1CCC(CC1)C(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cc1C)S(=O)(=O)C
• InChI: InChI=1S/C14H19NO4S/c1-10-9-12(20(2,18)19)3-4-13(10)15-7-5-11(6-8-15)14(16)17/h3-4,9,11H,5-8H2,1-2H3,(H,16,17)
• InChIKey: OHUXRYMPVFPNCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonyl-2-methylphenyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methanesulfonyl-2-methylphenyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2-Methyl-4-methylsulfonyl)phenyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09038319
• PubChem SID: 160985503
• PubChem CID: 26597379

CALCULATED PROPERTIES

• Acid pKa: 4.155173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.056232996
• LogD (pH = 7.4): -1.6788108
• Log P: 1.0536232
• Molar Refractivity: 77.9133 cm^3
• Polarizability: 30.089445 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false