1-(3,4-dimethylbenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 233715
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H19NO4S/c1-10-3-4-13(9-11(10)2)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: DUVSLYPVXCOUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylbenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dimethylbenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3,4-dimethylphenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD04620389
• PubChem SID: 164289625
• PubChem CID: 2492401

CALCULATED PROPERTIES

• Acid pKa: 3.5369043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17041402
• LogD (pH = 7.4): -1.2374502
• Log P: 2.1265821
• Molar Refractivity: 76.4736 cm^3
• Polarizability: 30.012075 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.961

Product Information

• Purity: 95%