1-(2-cyanobenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 250441
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C13H14N2O4S/c14-9-11-3-1-2-4-12(11)20(18,19)15-7-5-10(6-8-15)13(16)17/h1-4,10H,5-8H2,(H,16,17)
• InChIKey: LCXDLOJRFZNQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyanobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-cyanobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2-cyanophenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07348753
• PubChem SID: 164306351
• PubChem CID: 7131093

CALCULATED PROPERTIES

• Acid pKa: 3.0090127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4985197
• LogD (pH = 7.4): -2.5176768
• Log P: 0.9558355
• Molar Refractivity: 72.1128 cm^3
• Polarizability: 28.36104 Å^3
• Polar Surface Area: 98.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.446

Product Information

• Purity: 95%