1-(2,3,5,6-tetramethylbenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 231083
• Molecular Formular: C16H23NO4S
• Molecular Mass: 325.42312
• Monoisotopic Mass: 325.13477922
• SMILES: S(=O)(=O)(c1c(c(cc(c1C)C)C)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C16H23NO4S/c1-10-9-11(2)13(4)15(12(10)3)22(20,21)17-7-5-14(6-8-17)16(18)19/h9,14H,5-8H2,1-4H3,(H,18,19)
• InChIKey: JDZUJZPRQPGONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,5,6-tetramethylbenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,3,5,6-tetramethylbenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,3,5,6-Tetramethyl-benzenesulfonyl)-piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03957012
• PubChem SID: 164286993
• PubChem CID: 2404270

CALCULATED PROPERTIES

• Acid pKa: 3.7082205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.36256
• LogD (pH = 7.4): -0.14871792
• Log P: 3.153425
• Molar Refractivity: 86.556 cm^3
• Polarizability: 33.530106 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.909

Product Information

• Purity: 95%