1-(5-tert-butyl-2-methylbenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 246935
• Molecular Formular: C17H25NO4S
• Molecular Mass: 339.4497
• Monoisotopic Mass: 339.15042929
• SMILES: S(=O)(=O)(c1cc(C(C)(C)C)ccc1C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cc(ccc1C)C(C)(C)C
• InChI: InChI=1S/C17H25NO4S/c1-12-5-6-14(17(2,3)4)11-15(12)23(21,22)18-9-7-13(8-10-18)16(19)20/h5-6,11,13H,7-10H2,1-4H3,(H,19,20)
• InChIKey: AINXMKQETPKJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-tert-butyl-2-methylbenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-tert-butyl-2-methylbenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(5-tert-butyl-2-methylphenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06655368
• PubChem SID: 164302845
• PubChem CID: 4961988

CALCULATED PROPERTIES

• Acid pKa: 3.6217875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2838814
• LogD (pH = 7.4): -0.17709488
• Log P: 3.158217
• Molar Refractivity: 90.0983 cm^3
• Polarizability: 35.510456 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.338

Product Information

• Purity: 95%