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

• ChemBase ID: 37899
• Molecular Formular: C13H11F3N2O4S2
• Molecular Mass: 380.3626496
• Monoisotopic Mass: 380.0112335
• SMILES: c1(S(=O)(=O)CCCC(=O)O)nc(C(F)(F)F)cc(n1)c1sccc1
• Canonical SMILES: OC(=O)CCCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)c1cccs1
• InChI: InChI=1S/C13H11F3N2O4S2/c14-13(15,16)10-7-8(9-3-1-5-23-9)17-12(18-10)24(21,22)6-2-4-11(19)20/h1,3,5,7H,2,4,6H2,(H,19,20)
• InChIKey: JXGROMBXKMNTNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028395
• PubChem SID: 161001206
• PubChem CID: 4244420

CALCULATED PROPERTIES

• Acid pKa: 4.162586
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4444432
• LogD (pH = 7.4): -0.25996196
• Log P: 2.798599
• Molar Refractivity: 79.3837 cm^3
• Polarizability: 31.583185 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false