4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanoic acid

• ChemBase ID: 37883
• Molecular Formular: C16H15F3N2O5S
• Molecular Mass: 404.3609096
• Monoisotopic Mass: 404.06537725
• SMILES: c1(S(=O)(=O)CCCC(=O)O)nc(cc(n1)C(F)(F)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(nc(c1)C(F)(F)F)S(=O)(=O)CCCC(=O)O
• InChI: InChI=1S/C16H15F3N2O5S/c1-26-12-6-3-2-5-10(12)11-9-13(16(17,18)19)21-15(20-11)27(24,25)8-4-7-14(22)23/h2-3,5-6,9H,4,7-8H2,1H3,(H,22,23)
• InChIKey: CRTONYYTUQIFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanoic acid
• IUPAC Traditional name: 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylsulfonyl]butanoic acid
• Synonyms: 4-{[4-(2-Methoxyphenyl)-6-(trifluoromethyl)-pyrimidin-2-yl]sulfonyl}butanoic acid

Database IDs

• MDL Number: MFCD04968761
• PubChem SID: 161001190
• PubChem CID: 1259115

CALCULATED PROPERTIES

• Acid pKa: 3.499647
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8717657
• LogD (pH = 7.4): -0.5117111
• Log P: 2.8637798
• Molar Refractivity: 88.957 cm^3
• Polarizability: 35.30828 Å^3
• Polar Surface Area: 106.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false