1-(4-tert-butylbenzenesulfonyl)piperidine-2-carboxylic acid

• ChemBase ID: 233963
• Molecular Formular: C16H23NO4S
• Molecular Mass: 325.42312
• Monoisotopic Mass: 325.13477922
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H23NO4S/c1-16(2,3)12-7-9-13(10-8-12)22(20,21)17-11-5-4-6-14(17)15(18)19/h7-10,14H,4-6,11H2,1-3H3,(H,18,19)
• InChIKey: RCDVRHPRTUWQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylbenzenesulfonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-tert-butylbenzenesulfonyl)piperidine-2-carboxylic acid
• Synonyms: 1-[(4-tert-butylphenyl)sulfonyl]piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04635864
• PubChem SID: 164289873
• PubChem CID: 3494200

CALCULATED PROPERTIES

• Acid pKa: 3.063856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7079491
• LogD (pH = 7.4): -0.35451224
• Log P: 3.1119907
• Molar Refractivity: 84.6471 cm^3
• Polarizability: 33.749462 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.008

Product Information

• Purity: 95%