Molecule Identification Common Name 2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid Definition 2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Structure OC(=O)COC1=C(Cl)C=C(F)C(=C1)N1C(=O)C2=C(C(CCC2)OS(O)(=O)=O)C1=O InChI=1S/C16H13ClFNO9S/c17-8-4-9(18)10(5-12(8)27-6-13(20)21)19-15(22)7-2-1-3-11(14(7)16(19)23)28-29(24,25)26/h4-5,11H,1-3,6H2,(H,20,21)(H,24,25,26) Synonyms Value Source 2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetate Generator 2-{2-chloro-5-[1,3-dioxo-4-(sulphooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetate Generator 2-{2-chloro-5-[1,3-dioxo-4-(sulphooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid Generator
Chemical Formula C16 H13 ClFNO9 S Average Molecular Weight 449.79 Monoisotopic Molecular Weight 448.998358 IUPAC Name 2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid Traditional Name 2-chloro-5-[1,3-dioxo-4-(sulfooxy)-4,5,6,7-tetrahydroisoindol-2-yl]-4-fluorophenoxyacetic acid CAS Registry Number Not Available SMILES OC(=O)COC1=C(Cl)C=C(F)C(=C1)N1C(=O)C2=C(C(CCC2)OS(O)(=O)=O)C1=O
InChI Identifier InChI=1S/C16H13ClFNO9S/c17-8-4-9(18)10(5-12(8)27-6-13(20)21)19-15(22)7-2-1-3-11(14(7)16(19)23)28-29(24,25)26/h4-5,11H,1-3,6H2,(H,20,21)(H,24,25,26)
InChI Key MIOBUNRCAKYNNZ-UHFFFAOYSA-N 
