2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}ethyl 2,3,3-trichloroprop-2-enoate

• ChemBase ID: 95406
• Molecular Formular: C11H7Cl3F3NO4S
• Molecular Mass: 412.5967896
• Monoisotopic Mass: 410.91134641
• SMILES: S(=O)(=O)(c1ncc(cc1)C(F)(F)F)CCOC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(C(=O)OCCS(=O)(=O)c1ccc(cn1)C(F)(F)F)Cl)Cl
• InChI: InChI=1S/C11H7Cl3F3NO4S/c12-8(9(13)14)10(19)22-3-4-23(20,21)7-2-1-6(5-18-7)11(15,16)17/h1-2,5H,3-4H2
• InChIKey: PIQNHJLZQDXKCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}ethyl 2,3,3-trichloroprop-2-enoate
• IUPAC Traditional name: 2-[5-(trifluoromethyl)pyridin-2-ylsulfonyl]ethyl 2,3,3-trichloroprop-2-enoate
• Synonyms: 2-{[5-(trifluoromethyl)-2-pyridyl]sulphonyl}ethyl 2,3,3-trichloroacrylate

Database IDs

• MDL Number: MFCD00102614
• PubChem SID: 162082055
• PubChem CID: 2779715

CALCULATED PROPERTIES

• Acid pKa: 18.051416
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1043077
• LogD (pH = 7.4): 3.1043077
• Log P: 3.1043077
• Molar Refractivity: 88.9777 cm^3
• Polarizability: 30.682276 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true