C145H166F8O17S5 — CID 157287056
1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(3-butan-2-ylphenyl) acetate;4-(4-butan-2-ylphenyl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium (PubChem CID 157287056) has the molecular formula C145H166F8O17S5 and a molecular weight of 2493.22 g/mol. Its IUPAC name is 1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(3-butan-2-ylphenyl) acetate;4-(4-butan-2-ylphenyl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium.
| Compound Name | 1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(3-butan-2-ylphenyl) acetate;4-(4-butan-2-ylphenyl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium |
|---|---|
| PubChem CID | 157287056 |
| Molecular Formula | C145H166F8O17S5 |
| Molecular Weight | 2493.22 g/mol |
| Exact Mass | 2491.06 |
| IUPAC Name | 1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(3-butan-2-ylphenyl) acetate;4-(4-butan-2-ylphenyl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium |
| SMILES | CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C2CCCCC2)cc1.CCC(C)c1ccc(OC(OC)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(=O)OC)c1.CCC(C)c1ccc(Sc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1cccc(OC(C)=O)c1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C22H32O2.C20H17OS.C19H30O.C18H16F4O6S.C18H15S.C16H14F4O3S2.C12H16O2.2C10H14O/c1-4-15(2)19-5-7-20(8-6-19)24-21(23-3)22-12-16-9-17(13-22)11-18(10-16)14-22;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-5-15(2)16-11-13-18(14-12-16)20-19(3,4)17-9-7-6-8-10-17;1-4-8(2)9-5-6-11(10(7-9)18(23)27-3)28-16-12(19)14(21)17(29(24,25)26)15(22)13(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8(2)9-4-6-10(7-5-9)24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18;1-4-9(2)11-6-5-7-12(8-11)14-10(3)13;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-8,15-18,21H,4,9-14H2,1-3H3;1-12,21H,13-14H2;11-15,17H,5-10H2,1-4H3;5-8H,4H2,1-3H3,(H,24,25,26);1-15H;4-8H,3H2,1-2H3,(H,21,22,23);5-9H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;+1;;;+1;;;;/p-2 |
| InChIKey | BAIXPTBIBJYDKF-UHFFFAOYSA-L |
| XLogP | 39.74 |
| TPSA | 264.61 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 175 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2493.22 |
| LogP ≤ 5 | 39.74 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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