1-(2,4,6-trimethylbenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 232739
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C15H21NO4S/c1-10-8-11(2)14(12(3)9-10)21(19,20)16-6-4-13(5-7-16)15(17)18/h8-9,13H,4-7H2,1-3H3,(H,17,18)
• InChIKey: FATKZWGFYLEZOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,6-trimethylbenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,4,6-trimethylbenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(mesitylsulfonyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02656004
• PubChem SID: 164288649
• PubChem CID: 2770159

CALCULATED PROPERTIES

• Acid pKa: 3.8502429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98631704
• LogD (pH = 7.4): -0.59858286
• Log P: 2.6400034
• Molar Refractivity: 81.5148 cm^3
• Polarizability: 31.772686 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.51

Product Information

• Purity: 95%