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

• ChemBase ID: 232740
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1c(cc(cc1C)C)C
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C15H21NO4S/c1-10-7-11(2)14(12(3)8-10)21(19,20)16-6-4-5-13(9-16)15(17)18/h7-8,13H,4-6,9H2,1-3H3,(H,17,18)
• InChIKey: CVPVJQPGFMVOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,6-trimethylbenzenesulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,4,6-trimethylbenzenesulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(mesitylsulfonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD02656003
• PubChem SID: 164288650
• PubChem CID: 2770160

CALCULATED PROPERTIES

• Acid pKa: 3.8037167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0973049
• LogD (pH = 7.4): -0.46476087
• Log P: 2.795911
• Molar Refractivity: 81.3608 cm^3
• Polarizability: 31.772682 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%