1-(2,4-dimethylbenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 235484
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1c(cc(cc1)C)C
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C14H19NO4S/c1-10-3-4-13(11(2)9-10)20(18,19)15-7-5-12(6-8-15)14(16)17/h3-4,9,12H,5-8H2,1-2H3,(H,16,17)
• InChIKey: HXHCPNPCXHOMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylbenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,4-dimethylbenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2,4-dimethylphenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06340098
• PubChem SID: 164291394
• PubChem CID: 2125347

CALCULATED PROPERTIES

• Acid pKa: 3.7257152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3526201
• LogD (pH = 7.4): -1.1683476
• Log P: 2.1265821
• Molar Refractivity: 76.4736 cm^3
• Polarizability: 30.013624 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 2.011

Product Information

• Purity: 95%