C127H98F50O23S8 — CID 157404318
[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 157404318) has the molecular formula C127H98F50O23S8 and a molecular weight of 3198.59 g/mol. Its IUPAC name is [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.
| Compound Name | [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate |
|---|---|
| PubChem CID | 157404318 |
| Molecular Formula | C127H98F50O23S8 |
| Molecular Weight | 3198.59 g/mol |
| Exact Mass | 3196.35 |
| IUPAC Name | [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate |
| SMILES | O=C(OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1)C(F)(F)SOO[O-].O=C(OC12CC3CC(CC(OCC4(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C4(F)F)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)SOO[O-].O=C(OCCOC12C(F)(F)C3(F)C(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C19H17F13O6S.4C18H15S.C14H6F16O6S.C13H16F8O6S.C9H3F13O5S/c20-13(15(23,24)17(27,28)19(31,32)18(29,30)16(13,25)26)7-35-11-2-8-1-9(3-11)5-12(4-8,6-11)36-10(33)14(21,22)39-38-37-34;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-3-5(16)10(21,22)8(20)11(23,24)6(3,17)13(27,28)9(12(5,25)26,14(8,29)30)34-2-1-33-4(31)7(18,19)37-36-35-32;14-11(15,28-27-26-24)9(22)25-8(7-4-2-1-3-5-7)6-10(23,12(16,17)18)13(19,20)21;10-3(1-25-2(23)4(11,12)28-27-26-24)5(13,14)7(17,18)9(21,22)8(19,20)6(3,15)16/h8-9,34H,1-7H2;4*1-15H;3,32H,1-2H2;7-8,23-24H,1-6H2;24H,1H2/q;4*+1;;;/p-4 |
| InChIKey | BNNSJIMIODRNSL-UHFFFAOYSA-J |
| XLogP | 33.64 |
| TPSA | 309.97 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 208 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3198.59 |
| LogP ≤ 5 | 33.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'} |
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