Molecule Identification Common Name 2-{2-chloro-5-[1,3-dioxo-5-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid Definition 2-{2-chloro-5-[1,3-dioxo-5-(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(CC(CC2)OS(O)(=O)=O)C1=O InChI=1S/C16H13ClFNO9S/c17-10-4-11(18)12(5-13(10)27-6-14(20)21)19-15(22)8-2-1-7(28-29(24,25)26)3-9(8)16(19)23/h4-5,7H,1-3,6H2,(H,20,21)(H,24,25,26) Synonyms Value Source 2-{2-chloro-5-[1,3-dioxo-5-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetate Generator 2-{2-chloro-5-[1,3-dioxo-5-(sulphooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetate Generator 2-{2-chloro-5-[1,3-dioxo-5-(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-5-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid Traditional Name 2-chloro-5-[1,3-dioxo-5-(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(CC(CC2)OS(O)(=O)=O)C1=O
InChI Identifier InChI=1S/C16H13ClFNO9S/c17-10-4-11(18)12(5-13(10)27-6-14(20)21)19-15(22)8-2-1-7(28-29(24,25)26)3-9(8)16(19)23/h4-5,7H,1-3,6H2,(H,20,21)(H,24,25,26)
InChI Key DPTQFHUZXJEBSD-UHFFFAOYSA-N 
