3-{[4-(ethoxycarbonyl)piperidin-1-yl]sulfonyl}benzoic acid

• ChemBase ID: 44320
• Molecular Formular: C15H19NO6S
• Molecular Mass: 341.37946
• Monoisotopic Mass: 341.09330833
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)CC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H19NO6S/c1-2-22-15(19)11-6-8-16(9-7-11)23(20,21)13-5-3-4-12(10-13)14(17)18/h3-5,10-11H,2,6-9H2,1H3,(H,17,18)
• InChIKey: GJUNAZIIWBRSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(ethoxycarbonyl)piperidin-1-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 3-[4-(ethoxycarbonyl)piperidin-1-ylsulfonyl]benzoic acid
• Synonyms: 3-{[4-(Ethoxycarbonyl)piperidino]-sulfonyl}benzenecarboxylic acid; 3-{[4-(ethoxycarbonyl)piperidino]sulfonyl}benzenecarboxylic acid

Database IDs

• MDL Number: MFCD09027143
• PubChem SID: 162049083
• PubChem CID: 18526268

CALCULATED PROPERTIES

• Acid pKa: 3.744447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.49583906
• LogD (pH = 7.4): -2.0269923
• Log P: 1.2600243
• Molar Refractivity: 83.1651 cm^3
• Polarizability: 32.824863 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202 °C; 200-202°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%