C92H109F2O24S2+ — CID 162135105
[2-(2,2-difluoropropoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxochromen-4-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;triphenylsulfanium (PubChem CID 162135105) has the molecular formula C92H109F2O24S2+ and a molecular weight of 1700.99 g/mol. Its IUPAC name is [2-(2,2-difluoropropoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxochromen-4-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;triphenylsulfanium.
| Compound Name | [2-(2,2-difluoropropoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxochromen-4-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;triphenylsulfanium |
|---|---|
| PubChem CID | 162135105 |
| Molecular Formula | C92H109F2O24S2+ |
| Molecular Weight | 1700.99 g/mol |
| Exact Mass | 1699.67 |
| IUPAC Name | [2-(2,2-difluoropropoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxochromen-4-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;triphenylsulfanium |
| SMILES | C=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1CCOC1=O.C=C(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)OCC(=O)OCC(C)(F)F.C=C(C)C(=O)Oc1cc(=O)oc2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C18H15S.C17H26O2.C14H20O3.C13H16O7S.C13H10O4.C9H12F2O4.C8H10O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)16(18)19-17(11(3)4)14-6-12-5-13(8-14)9-15(17)7-12;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-6(2)13(15)18-5-10(14)19-11-7-3-8-9(4-7)21(16,17)20-12(8)11;1-8(2)13(15)17-11-7-12(14)16-10-6-4-3-5-9(10)11;1-6(2)8(13)14-4-7(12)15-5-9(3,10)11;1-5(2)7(9)12-6-3-4-11-8(6)10/h1-15H;11-15H,1,5-9H2,2-4H3;10-11,16H,1,3-8H2,2H3;7-9,11-12H,1,3-5H2,2H3;3-7H,1H2,2H3;1,4-5H2,2-3H3;6H,1,3-4H2,2H3/q+1;;;;;; |
| InChIKey | ZJEDJTUAZTZHTP-UHFFFAOYSA-N |
| XLogP | 15.08 |
| TPSA | 330.51 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 120 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1700.99 |
| LogP ≤ 5 | 15.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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