C102H134F20O31S9 — CID 158164131
4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid (PubChem CID 158164131) has the molecular formula C102H134F20O31S9 and a molecular weight of 2524.73 g/mol. Its IUPAC name is 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid.
| Compound Name | 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid |
|---|---|
| PubChem CID | 158164131 |
| Molecular Formula | C102H134F20O31S9 |
| Molecular Weight | 2524.73 g/mol |
| Exact Mass | 2522.61 |
| IUPAC Name | 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid |
| SMILES | CC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)O)c(C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.CC(C)c1cccc(C(C)C)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OC1CCCCC1)c1cc(C(=O)OC2CCCCC2)cc(S(=O)(=O)O)c1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 |
| InChI | InChI=1S/C20H26O7S.C19H20F6O6S2.C18H30O3S.C16H20F6O5S2.C15H18F6O6S2.C14H20F2O4S/c21-19(26-16-7-3-1-4-8-16)14-11-15(13-18(12-14)28(23,24)25)20(22)27-17-9-5-2-6-10-17;20-17(21,18(22,23)32(26,27)28)19(24,25)33(29,30)31-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)9;1-9(2)11-6-5-7-12(10(3)4)13(11)8-28(23,24)15(19,20)14(17,18)16(21,22)29(25,26)27;1-8(2)10-6-5-7-11(9(3)4)12(10)27-29(25,26)15(20,21)13(16,17)14(18,19)28(22,23)24;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h11-13,16-17H,1-10H2,(H,23,24,25);1-4,11-13H,5-10H2,(H,26,27,28);10-11H,1-9H3,(H,19,20,21);5-7,9-10H,8H2,1-4H3,(H,25,26,27);5-9H,1-4H3,(H,22,23,24);9-11H,1-8H2,(H,18,19,20) |
| InChIKey | FWQCRISFZFPZLS-UHFFFAOYSA-N |
| XLogP | 25.25 |
| TPSA | 516.77 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 162 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2524.73 |
| LogP ≤ 5 | 25.25 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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