1-(4-methylbenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 35003
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H17NO4S/c1-10-2-4-12(5-3-10)19(17,18)14-8-6-11(7-9-14)13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16)
• InChIKey: YJRQMKSUAIKDDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-Methylphenyl)sulfonyl]-4-piperidinecarboxylic acid; 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• CAS Number: 147636-36-0
• MDL Number: MFCD00723645
• PubChem SID: 160998310
• PubChem CID: 737840

CALCULATED PROPERTIES

• Acid pKa: 3.5886483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29314566
• LogD (pH = 7.4): -1.7338064
• Log P: 1.6131607
• Molar Refractivity: 71.4324 cm^3
• Polarizability: 28.255508 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C
• Hydrophobicity(logP): 1.512

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%