1-(4-acetylbenzenesulfonyl)piperidine-2-carboxylic acid

• ChemBase ID: 234207
• Molecular Formular: C14H17NO5S
• Molecular Mass: 311.35348
• Monoisotopic Mass: 311.08274365
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1C(=O)O
• InChI: InChI=1S/C14H17NO5S/c1-10(16)11-5-7-12(8-6-11)21(19,20)15-9-3-2-4-13(15)14(17)18/h5-8,13H,2-4,9H2,1H3,(H,17,18)
• InChIKey: QUWIEIFFNAJQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylbenzenesulfonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-acetylbenzenesulfonyl)piperidine-2-carboxylic acid
• Synonyms: 1-[(4-acetylphenyl)sulfonyl]piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04639672
• PubChem SID: 164290117
• PubChem CID: 3760804

CALCULATED PROPERTIES

• Acid pKa: 2.8705673
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4543759
• LogD (pH = 7.4): -2.3635025
• Log P: 1.1245819
• Molar Refractivity: 76.384 cm^3
• Polarizability: 30.264814 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.756

Product Information

• Purity: 95%