C138H172F9NO25S10 — CID 159346810
4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium (PubChem CID 159346810) has the molecular formula C138H172F9NO25S10 and a molecular weight of 2736.53 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium.
| Compound Name | 4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium |
|---|---|
| PubChem CID | 159346810 |
| Molecular Formula | C138H172F9NO25S10 |
| Molecular Weight | 2736.53 g/mol |
| Exact Mass | 2733.93 |
| IUPAC Name | 4-butan-2-ylbenzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium |
| SMILES | C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C20H17OS.C19H17S.C18H19F9NO9S3.C18H23OS.C18H15S.C15H22O6S.C12H16O5S.C10H14O3S.8CH4/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;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-14(2,3)13(29)36-10-9-11-5-7-12(8-6-11)37-40(34,35)17(23,24)15(19,20)16(21,22)38(30,31)28-39(32,33)18(25,26)27;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(16)21-11-5-10-20-12-6-8-13(9-7-12)22(17,18)19;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;;;;;;;;/h1-12,21H,13-14H2;2-15H,1H3;5-8H,4,9-10H2,1-3H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;6-9H,4-5,10-11H2,1-3H3,(H,17,18,19);5-8H,4H2,1-3H3,(H,14,15,16);4-8H,3H2,1-2H3,(H,11,12,13);8*1H4/q2*+1;-1;2*+1;;;;;;;;;;;/p-3 |
| InChIKey | LGVDCBISFKFNTD-UHFFFAOYSA-K |
| XLogP | 35.68 |
| TPSA | 414.94 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 183 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2736.53 |
| LogP ≤ 5 | 35.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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