(2E)-4-oxo-4-{4-[3-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}but-2-enoic acid

• ChemBase ID: 234622
• Molecular Formular: C15H15F3N2O5S
• Molecular Mass: 392.3502096
• Monoisotopic Mass: 392.06537725
• SMILES: S(=O)(=O)(N1CCN(C(=O)/C=C/C(=O)O)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)/C=C/C(=O)N1CCN(CC1)S(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N2O5S/c16-15(17,18)11-2-1-3-12(10-11)26(24,25)20-8-6-19(7-9-20)13(21)4-5-14(22)23/h1-5,10H,6-9H2,(H,22,23)/b5-4+
• InChIKey: SZOQVGKNFUSKET-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-oxo-4-{4-[3-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}but-2-enoic acid
• IUPAC Traditional name: (2E)-4-oxo-4-{4-[3-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}but-2-enoic acid
• Synonyms: (2E)-4-oxo-4-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}piperazin-1-yl)but-2-enoic acid

Database IDs

• MDL Number: MFCD05263277
• PubChem SID: 164290532
• PubChem CID: 2113492

CALCULATED PROPERTIES

• Acid pKa: 3.0905252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2342238
• LogD (pH = 7.4): -2.3042576
• Log P: 1.1609225
• Molar Refractivity: 86.2676 cm^3
• Polarizability: 32.53373 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.531

Product Information

• Purity: 95%