1-[(E)-2-phenylethenesulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 238502
• Molecular Formular: C14H17NO4S
• Molecular Mass: 295.35408
• Monoisotopic Mass: 295.08782903
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)/C=C/c1ccccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C14H17NO4S/c16-14(17)13-6-9-15(10-7-13)20(18,19)11-8-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,16,17)/b11-8+
• InChIKey: LAFAILDKFOBJFF-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-phenylethenesulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(E)-2-phenylethenesulfonyl]piperidine-4-carboxylic acid
• Synonyms: 1-{[2-phenylvinyl]sulfonyl}piperidine-4-carboxylic acid; 1-{[(E)-2-phenylvinyl]sulfonyl}piperidine-4-carboxylic acid

Database IDs

• CAS Number: 260441-69-8
• MDL Number: MFCD02658824
• PubChem SID: 164294412
• PubChem CID: 885509

CALCULATED PROPERTIES

• Acid pKa: 3.7561572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42384905
• LogD (pH = 7.4): -1.9612694
• Log P: 1.3207
• Molar Refractivity: 76.1677 cm^3
• Polarizability: 30.018448 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.497

Product Information

• Purity: 95%