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

• ChemBase ID: 238512
• Molecular Formular: C14H17NO5S
• Molecular Mass: 311.35348
• Monoisotopic Mass: 311.08274365
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H17NO5S/c1-10(16)11-2-4-13(5-3-11)21(19,20)15-8-6-12(7-9-15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)
• InChIKey: YMQWMSXAECMZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06353538
• PubChem SID: 164294422
• PubChem CID: 2473191

CALCULATED PROPERTIES

• Acid pKa: 3.364456
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4641358
• LogD (pH = 7.4): -2.754242
• Log P: 0.6573869
• Molar Refractivity: 76.794 cm^3
• Polarizability: 30.264912 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.587

Product Information

• Purity: 95%