C76H40F6I26O44S8-8 — CID 167549961
1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate (PubChem CID 167549961) has the molecular formula C76H40F6I26O44S8-8 and a molecular weight of 5327.14 g/mol. Its IUPAC name is 1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate.
| Compound Name | 1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate |
|---|---|
| PubChem CID | 167549961 |
| Molecular Formula | C76H40F6I26O44S8-8 |
| Molecular Weight | 5327.14 g/mol |
| Exact Mass | 5325.38 |
| IUPAC Name | 1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate |
| SMILES | O=C(CCC(=O)C(F)(F)S(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(COC(=O)C(F)(F)S(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(CS(=O)(=O)[O-])Oc1c(I)c(I)c(I)c(I)c1I.O=C(CS(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(CS(=O)(=O)[O-])Oc1cc(I)c(I)c(I)c1I.O=C(CS(=O)(=O)[O-])Oc1cc(I)cc(I)c1.O=C(CS(=O)(=O)[O-])Oc1cc(I)cc(I)c1I.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC1 |
| InChI | InChI=1S/C15H13F2I3O6S.C11H7F2I3O6S.C10H5F2I3O7S.C8H3I5O5S.C8H4I4O5S.2C8H5I3O5S.C8H6I2O5S/c16-15(17,27(23,24)25)13(21)7-1-3-8(4-2-7)14(22)26-12-10(19)5-9(18)6-11(12)20;12-11(13,23(19,20)21)8(17)1-2-9(18)22-10-6(15)3-5(14)4-7(10)16;11-10(12,23(18,19)20)9(17)21-3-7(16)22-8-5(14)1-4(13)2-6(8)15;9-3-4(10)6(12)8(7(13)5(3)11)18-2(14)1-19(15,16)17;9-3-1-4(7(11)8(12)6(3)10)17-5(13)2-18(14,15)16;9-4-1-5(10)8(11)6(2-4)16-7(12)3-17(13,14)15;9-4-1-5(10)8(6(11)2-4)16-7(12)3-17(13,14)15;9-5-1-6(10)3-7(2-5)15-8(11)4-16(12,13)14/h5-8H,1-4H2,(H,23,24,25);3-4H,1-2H2,(H,19,20,21);1-2H,3H2,(H,18,19,20);1H2,(H,15,16,17);1H,2H2,(H,14,15,16);2*1-2H,3H2,(H,13,14,15);1-3H,4H2,(H,12,13,14)/p-8 |
| InChIKey | CGUUHXZULRXBES-UHFFFAOYSA-F |
| XLogP | 19.86 |
| TPSA | 728.44 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 160 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5327.14 |
| LogP ≤ 5 | 19.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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