3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoic acid

• ChemBase ID: 11420
• Molecular Formular: C12H9F3N2O4S2
• Molecular Mass: 366.3360696
• Monoisotopic Mass: 365.99558344
• SMILES: c1(S(=O)(=O)CCC(=O)O)nc(C(F)(F)F)cc(n1)c1sccc1
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)c1cccs1
• InChI: InChI=1S/C12H9F3N2O4S2/c13-12(14,15)9-6-7(8-2-1-4-22-8)16-11(17-9)23(20,21)5-3-10(18)19/h1-2,4,6H,3,5H2,(H,18,19)
• InChIKey: IZEIESVXVPLADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoic acid
• IUPAC Traditional name: 3-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-ylsulfonyl]propanoic acid
• Synonyms: 3-(4-Thiophen-2-yl-6-trifluoromethyl-pyrimidine-2-sulfonyl)-propionic acid

Database IDs

• CAS Number: 436088-50-5
• MDL Number: MFCD03044664
• PubChem SID: 160974727
• PubChem CID: 1133592

CALCULATED PROPERTIES

• Acid pKa: 4.0756793
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.072965
• LogD (pH = 7.4): -0.60413
• Log P: 2.5099378
• Molar Refractivity: 74.6287 cm^3
• Polarizability: 29.785625 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false