C127H174F10O30S9 — CID 159383478
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;sulfur trioxide (PubChem CID 159383478) has the molecular formula C127H174F10O30S9 and a molecular weight of 2659.34 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;sulfur trioxide.
| Compound Name | 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;sulfur trioxide |
|---|---|
| PubChem CID | 159383478 |
| Molecular Formula | C127H174F10O30S9 |
| Molecular Weight | 2659.34 g/mol |
| Exact Mass | 2656.94 |
| IUPAC Name | 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;sulfur trioxide |
| SMILES | CC(C)c1cc(C(C)C)cc(C2CCCCC2)c1.CC(C)c1cccc(C(C)C)c1CC(=O)C(F)(F)S(=O)(=O)O.CCCCCCCCCCCCSc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.O=C(CC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)(O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccccc1OCC12CC3CC(CC(C3)C1)C2.O=S(=O)=O |
| InChI | InChI=1S/C18H26F4O3S2.C18H28.2C17H22O4S.C16H20O3S.C15H20F2O4S.C13H18F2O5S.C13H18F2O4S.O3S/c1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20;1-13(2)16-10-17(14(3)4)12-18(11-16)15-8-6-5-7-9-15;18-22(19,20)16-3-1-15(2-4-16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;18-22(19,20)16-4-2-1-3-15(16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-9(2)11-6-5-7-12(10(3)4)13(11)8-14(18)15(16,17)22(19,20)21;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,20(17,18)19)11(16)7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-4(2)3/h2-12H2,1H3,(H,23,24,25);10-15H,5-9H2,1-4H3;2*1-4,12-14H,5-11H2,(H,18,19,20);1-4,11-13H,5-10H2,(H,17,18,19);5-7,9-10H,8H2,1-4H3,(H,19,20,21);8-10H,1-7H2,(H,17,18,19);8-10H,1-7H2,(H,17,18,19); |
| InChIKey | LLEVYPLQKVHUED-UHFFFAOYSA-N |
| XLogP | 30.33 |
| TPSA | 510.70 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 176 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2659.34 |
| LogP ≤ 5 | 30.33 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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