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

• ChemBase ID: 13015
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C13H17NO5S/c1-19-11-2-4-12(5-3-11)20(17,18)14-8-6-10(7-9-14)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
• InChIKey: XCSWWTGQHOOLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxybenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-((4-methoxyphenyl)sulfonyl)piperidine-4-carboxylic acid; 1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinecarboxylic acid; 1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02331441
• PubChem SID: 160976322
• PubChem CID: 737845

CALCULATED PROPERTIES

• Acid pKa: 3.4041698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.141518
• LogD (pH = 7.4): -2.45979
• Log P: 0.9420681
• Molar Refractivity: 72.8544 cm^3
• Polarizability: 29.049757 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C
• Hydrophobicity(logP): 1.182

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%