C137H174F12O11S4+4 — CID 159364486
1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium (PubChem CID 159364486) has the molecular formula C137H174F12O11S4+4 and a molecular weight of 2353.13 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium.
| Compound Name | 1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium |
|---|---|
| PubChem CID | 159364486 |
| Molecular Formula | C137H174F12O11S4+4 |
| Molecular Weight | 2353.13 g/mol |
| Exact Mass | 2351.17 |
| IUPAC Name | 1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium |
| SMILES | CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C24H25S.C20H29OS.C18H15S.C17H25O2S.C15H19F5O2.C15H21F3O2.2C14H20F2O2/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-14(17,18)12(16)8-20-13(19)15-5-9-2-10(6-15)4-11(3-9)7-15;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h2-3,6-9,12-20H,1,4-5,10-11H2;10-13,16H,3-9,14-15H2,1-2H3;1-15H;5-8,16H,9-12H2,1-4H3;8-11H,2-7H2,1H3;9-12H,2-8H2,1H3;2*9-11H,2-8H2,1H3/q4*+1;;;; |
| InChIKey | LIYLQIIBSKOLDZ-UHFFFAOYSA-N |
| XLogP | 34.83 |
| TPSA | 148.57 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 164 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2353.13 |
| LogP ≤ 5 | 34.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'} |
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