C109H133F10O26S5-5 — CID 159570646
[3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 159570646) has the molecular formula C109H133F10O26S5-5 and a molecular weight of 2209.55 g/mol. Its IUPAC name is [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.
| Compound Name | [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate |
|---|---|
| PubChem CID | 159570646 |
| Molecular Formula | C109H133F10O26S5-5 |
| Molecular Weight | 2209.55 g/mol |
| Exact Mass | 2207.76 |
| IUPAC Name | [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate |
| SMILES | CC(C)(C)c1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.CCCCc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.COc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.Cc1cc(C)c(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)c(C)c1.Cc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)c(C)c1 |
| InChI | InChI=1S/2C23H30F2O5S.C22H28F2O5S.C21H26F2O5S.C20H24F2O6S/c1-20(2,3)17-4-6-18(7-5-17)22-11-15-8-16(12-22)10-21(9-15,13-22)14-28-19(26)23(24,25)31-30-29-27;1-2-3-4-16-5-7-19(8-6-16)22-12-17-9-18(13-22)11-21(10-17,14-22)15-28-20(26)23(24,25)31-30-29-27;1-13-4-14(2)18(15(3)5-13)21-9-16-6-17(10-21)8-20(7-16,11-21)12-27-19(25)22(23,24)30-29-28-26;1-13-3-4-17(14(2)5-13)20-9-15-6-16(10-20)8-19(7-15,11-20)12-26-18(24)21(22,23)29-28-27-25;1-25-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-26-17(23)20(21,22)29-28-27-24/h4-7,15-16,27H,8-14H2,1-3H3;5-8,17-18,27H,2-4,9-15H2,1H3;4-5,16-17,26H,6-12H2,1-3H3;3-5,15-16,25H,6-12H2,1-2H3;2-5,13-14,24H,6-12H2,1H3/p-5 |
| InChIKey | MHTPCHACXKPOLR-UHFFFAOYSA-I |
| XLogP | 21.85 |
| TPSA | 348.33 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 150 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2209.55 |
| LogP ≤ 5 | 21.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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