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

• ChemBase ID: 22465
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: N1(CCCCC1C(=O)O)c1ccc(cc1)S(=O)(=O)C
• Canonical SMILES: OC(=O)C1CCCCN1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H17NO4S/c1-19(17,18)11-7-5-10(6-8-11)14-9-3-2-4-12(14)13(15)16/h5-8,12H,2-4,9H2,1H3,(H,15,16)
• InChIKey: OBTSLJYELSILNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09800753
• PubChem SID: 160985772
• PubChem CID: 43453286

CALCULATED PROPERTIES

• Acid pKa: 3.515417
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.51495177
• LogD (pH = 7.4): -1.9088222
• Log P: 1.4619039
• Molar Refractivity: 72.4621 cm^3
• Polarizability: 28.331758 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