ethyl 4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanoate

• ChemBase ID: 38063
• Molecular Formular: C18H19F3N2O5S
• Molecular Mass: 432.4140696
• Monoisotopic Mass: 432.09667738
• SMILES: c1(S(=O)(=O)CCCC(=O)OCC)nc(cc(n1)C(F)(F)F)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)CCCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)c1ccccc1OC
• InChI: InChI=1S/C18H19F3N2O5S/c1-3-28-16(24)9-6-10-29(25,26)17-22-13(11-15(23-17)18(19,20)21)12-7-4-5-8-14(12)27-2/h4-5,7-8,11H,3,6,9-10H2,1-2H3
• InChIKey: ZZJZNHIAJMFRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanoate
• IUPAC Traditional name: ethyl 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylsulfonyl]butanoate
• Synonyms: Ethyl 4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)-pyrimidin-2-yl]sulfonyl}butanoate

Database IDs

• MDL Number: MFCD12028418
• PubChem SID: 161001370
• PubChem CID: 25220810

CALCULATED PROPERTIES

• Acid pKa: 18.803339
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3664818
• LogD (pH = 7.4): 3.3664818
• Log P: 3.3664818
• Molar Refractivity: 98.4747 cm^3
• Polarizability: 39.166485 Å^3
• Polar Surface Area: 95.45 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false