1-(4-ethoxybenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 235890
• Molecular Formular: C14H19NO5S
• Molecular Mass: 313.36936
• Monoisotopic Mass: 313.09839371
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H19NO5S/c1-2-20-12-3-5-13(6-4-12)21(18,19)15-9-7-11(8-10-15)14(16)17/h3-6,11H,2,7-10H2,1H3,(H,16,17)
• InChIKey: QKXIQWDSURJWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxybenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-ethoxybenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-ethoxyphenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06342766
• PubChem SID: 164291800
• PubChem CID: 2080997

CALCULATED PROPERTIES

• Acid pKa: 3.4027488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.78606904
• LogD (pH = 7.4): -2.1033432
• Log P: 1.298876
• Molar Refractivity: 77.603 cm^3
• Polarizability: 30.87629 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.711

Product Information

• Purity: 95%