(2E)-4-{4-[2-chloro-5-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}-4-oxobut-2-enoic acid

• ChemBase ID: 234565
• Molecular Formular: C15H14ClF3N2O5S
• Molecular Mass: 426.7952696
• Monoisotopic Mass: 426.0264049
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(C(=O)/C=C/C(=O)O)CC1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)c1cc(ccc1Cl)C(F)(F)F)/C=C/C(=O)O
• InChI: InChI=1S/C15H14ClF3N2O5S/c16-11-2-1-10(15(17,18)19)9-12(11)27(25,26)21-7-5-20(6-8-21)13(22)3-4-14(23)24/h1-4,9H,5-8H2,(H,23,24)/b4-3+
• InChIKey: WHADDUZFGJTOFT-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-{4-[2-chloro-5-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-{4-[2-chloro-5-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}-4-oxobut-2-enoic acid
• Synonyms: (2E)-4-(4-{[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl}piperazin-1-yl)-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD05263276
• PubChem SID: 164290475
• PubChem CID: 2113488

CALCULATED PROPERTIES

• Acid pKa: 3.056659
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6626565
• LogD (pH = 7.4): -1.7049007
• Log P: 1.7649672
• Molar Refractivity: 91.0724 cm^3
• Polarizability: 34.549255 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.944

Product Information

• Purity: 95%