1-(3-acetylbenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 235852
• Molecular Formular: C14H17NO5S
• Molecular Mass: 311.35348
• Monoisotopic Mass: 311.08274365
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1cc(C(=O)C)ccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C14H17NO5S/c1-10(16)12-3-2-4-13(9-12)21(19,20)15-7-5-11(6-8-15)14(17)18/h2-4,9,11H,5-8H2,1H3,(H,17,18)
• InChIKey: KLMOKXABTXOXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetylbenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-acetylbenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3-acetylphenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06357843
• PubChem SID: 164291762
• PubChem CID: 2512509

CALCULATED PROPERTIES

• Acid pKa: 3.33075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.496248
• LogD (pH = 7.4): -2.7620173
• Log P: 0.6573869
• Molar Refractivity: 76.794 cm^3
• Polarizability: 30.264421 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.587

Product Information

• Purity: 95%