C127H173F13O22S5 — CID 158281941
bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;1-(2,3,4,5,6-pentafluorophenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158281941) has the molecular formula C127H173F13O22S5 and a molecular weight of 2459.07 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;1-(2,3,4,5,6-pentafluorophenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium.
| Compound Name | bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;1-(2,3,4,5,6-pentafluorophenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium |
|---|---|
| PubChem CID | 158281941 |
| Molecular Formula | C127H173F13O22S5 |
| Molecular Weight | 2459.07 g/mol |
| Exact Mass | 2457.08 |
| IUPAC Name | bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;1-(2,3,4,5,6-pentafluorophenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium |
| SMILES | C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1c(F)c(F)c(F)c(F)c1F.CCC(C)(C)C(=O)OC1Cc2cccc3cccc1c23.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C20H17OS.C18H20O2.C18H15S.C15H16F6O8S2.C14H15F5O2.C10H16F2O7S.2C10H14O.12CH4/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-18(2,3)17(19)20-15-11-13-9-5-7-12-8-6-10-14(15)16(12)13;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-12(2,3)11(22)28-9-5-7-10(8-6-9)29-31(26,27)15(20,21)13(16,17)14(18,19)30(23,24)25;1-5-14(3,4)13(20)21-6(2)7-8(15)10(17)12(19)11(18)9(7)16;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;/h1-12,21H,13-14H2;5-10,15H,4,11H2,1-3H3;1-15H;5-8H,4H2,1-3H3,(H,23,24,25);6H,5H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3;12*1H4/q+1;;+1;;;;;;;;;;;;;;;;;/p-2 |
| InChIKey | GKHXYHBTJWGGDY-UHFFFAOYSA-L |
| XLogP | 36.08 |
| TPSA | 349.96 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 167 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2459.07 |
| LogP ≤ 5 | 36.08 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 22 |
| 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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
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