C123H112F8O24S8 — CID 159334733
10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate (PubChem CID 159334733) has the molecular formula C123H112F8O24S8 and a molecular weight of 2382.74 g/mol. Its IUPAC name is 10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate.
| Compound Name | 10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate |
|---|---|
| PubChem CID | 159334733 |
| Molecular Formula | C123H112F8O24S8 |
| Molecular Weight | 2382.74 g/mol |
| Exact Mass | 2380.52 |
| IUPAC Name | 10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate |
| SMILES | CC(C)C(=O)OCCOc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CC(C)C(=O)OCc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CC(C)c1cc(C(C)C)c(SOO[O-])c(C(C)C)c1.CCC(=O)OCc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CCc1ccc(OCc2ccc(-[s+]3c4ccccc4c(=O)c4ccccc43)cc2)cc1.CS(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)F.[O-]OOSc1c(F)c(F)c(F)c(F)c1F |
| InChI | InChI=1S/C28H23O2S.C25H23O4S.C24H21O3S.C23H19O3S.C15H24O3S.C6HF5O3S.CHF3O3S.CH4O3S/c1-2-20-11-15-22(16-12-20)30-19-21-13-17-23(18-14-21)31-26-9-5-3-7-24(26)28(29)25-8-4-6-10-27(25)31;1-17(2)25(27)29-16-15-28-18-11-13-19(14-12-18)30-22-9-5-3-7-20(22)24(26)21-8-4-6-10-23(21)30;1-16(2)24(26)27-15-17-11-13-18(14-12-17)28-21-9-5-3-7-19(21)23(25)20-8-4-6-10-22(20)28;1-2-22(24)26-15-16-11-13-17(14-12-16)27-20-9-5-3-7-18(20)23(25)19-8-4-6-10-21(19)27;1-9(2)12-7-13(10(3)4)15(19-18-17-16)14(8-12)11(5)6;7-1-2(8)4(10)6(15-14-13-12)5(11)3(1)9;2-1(3,4)8(5,6)7;1-5(2,3)4/h3-18H,2,19H2,1H3;3-14,17H,15-16H2,1-2H3;3-14,16H,15H2,1-2H3;3-14H,2,15H2,1H3;7-11,16H,1-6H3;12H;(H,5,6,7);1H3,(H,2,3,4)/q4*+1;;;;/p-4 |
| InChIKey | UBIBAELIKQCVKX-UHFFFAOYSA-J |
| XLogP | 29.35 |
| TPSA | 363.08 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 163 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2382.74 |
| LogP ≤ 5 | 29.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
| 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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