1-(4-tert-butylbenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 235519
• Molecular Formular: C16H23NO4S
• Molecular Mass: 325.42312
• Monoisotopic Mass: 325.13477922
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H23NO4S/c1-16(2,3)13-4-6-14(7-5-13)22(20,21)17-10-8-12(9-11-17)15(18)19/h4-7,12H,8-11H2,1-3H3,(H,18,19)
• InChIKey: CJADWPAXLWZMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylbenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-tert-butylbenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-tert-butylphenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06340104
• PubChem SID: 164291429
• PubChem CID: 2125356

CALCULATED PROPERTIES

• Acid pKa: 3.565804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7164661
• LogD (pH = 7.4): -0.7098736
• Log P: 2.6447957
• Molar Refractivity: 85.0571 cm^3
• Polarizability: 33.749565 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.839

Product Information

• Purity: 95%