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

• ChemBase ID: 247372
• Molecular Formular: C15H19NO4S
• Molecular Mass: 309.38066
• Monoisotopic Mass: 309.10347909
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)/C=C/c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C15H19NO4S/c1-12-2-4-13(5-3-12)8-11-21(19,20)16-9-6-14(7-10-16)15(17)18/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,17,18)/b11-8+
• InChIKey: HCMXATFRTFVUEC-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-(4-methylphenyl)ethenesulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(E)-2-(4-methylphenyl)ethenesulfonyl]piperidine-4-carboxylic acid
• Synonyms: 1-{[2-(4-methylphenyl)vinyl]sulfonyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06655418
• PubChem SID: 164303282
• PubChem CID: 2560409

CALCULATED PROPERTIES

• Acid pKa: 3.7715075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10440281
• LogD (pH = 7.4): -1.4411144
• Log P: 1.8341215
• Molar Refractivity: 81.2089 cm^3
• Polarizability: 31.776926 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.996

Product Information

• Purity: 95%