1-[4-(ethoxycarbonyl)benzenesulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 232783
• Molecular Formular: C15H19NO6S
• Molecular Mass: 341.37946
• Monoisotopic Mass: 341.09330833
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C15H19NO6S/c1-2-22-15(19)12-3-5-13(6-4-12)23(20,21)16-9-7-11(8-10-16)14(17)18/h3-6,11H,2,7-10H2,1H3,(H,17,18)
• InChIKey: SHBCZXKAFMOYMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethoxycarbonyl)benzenesulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(ethoxycarbonyl)benzenesulfonyl]piperidine-4-carboxylic acid
• Synonyms: 1-{[4-(ethoxycarbonyl)phenyl]sulfonyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD04625525
• PubChem SID: 164288693
• PubChem CID: 2405280

CALCULATED PROPERTIES

• Acid pKa: 3.2930098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7294624
• LogD (pH = 7.4): -1.9675477
• Log P: 1.4600242
• Molar Refractivity: 83.1651 cm^3
• Polarizability: 32.82523 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.511

Product Information

• Purity: 95%