C100H97F24O20S5+ — CID 163930262
4-[4-[[4-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxyphenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-tert-butylphenyl)-[4-[3-(2,2-difluoropropanoyloxy)adamantane-1-carbonyl]oxyphenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;1,1,2-trifluoro-4-[4-[phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxyphenyl]sulfonio]phenoxy]butane-1-sulfonate (PubChem CID 163930262) has the molecular formula C100H97F24O20S5+ and a molecular weight of 2235.14 g/mol. Its IUPAC name is 4-[4-[[4-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxyphenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-tert-butylphenyl)-[4-[3-(2,2-difluoropropanoyloxy)adamantane-1-carbonyl]oxyphenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;1,1,2-trifluoro-4-[4-[phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxyphenyl]sulfonio]phenoxy]butane-1-sulfonate.
| Compound Name | 4-[4-[[4-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxyphenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-tert-butylphenyl)-[4-[3-(2,2-difluoropropanoyloxy)adamantane-1-carbonyl]oxyphenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;1,1,2-trifluoro-4-[4-[phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxyphenyl]sulfonio]phenoxy]butane-1-sulfonate |
|---|---|
| PubChem CID | 163930262 |
| Molecular Formula | C100H97F24O20S5+ |
| Molecular Weight | 2235.14 g/mol |
| Exact Mass | 2233.48 |
| IUPAC Name | 4-[4-[[4-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxyphenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-tert-butylphenyl)-[4-[3-(2,2-difluoropropanoyloxy)adamantane-1-carbonyl]oxyphenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;1,1,2-trifluoro-4-[4-[phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxyphenyl]sulfonio]phenoxy]butane-1-sulfonate |
| SMILES | CC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)Oc1ccc([S+](c4ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc4)c4ccc(C(C)(C)C)cc4)cc1)(C3)C2.CC(O)(C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OCCC(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)C(F)(F)F.CC(O)(C1CC(Oc2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F |
| InChI | InChI=1S/C40H41F8O6S.C34H34F10O7S2.C26H22F6O7S2/c1-34(2,3)26-5-11-29(12-6-26)55(30-13-7-27(8-14-30)52-23-38(51,39(43,44)45)40(46,47)48)31-15-9-28(10-16-31)53-33(50)36-18-24-17-25(19-36)21-37(20-24,22-36)54-32(49)35(4,41)42;1-29(45,32(37,38)39)21-18-22(30(2,46)33(40,41)42)20-25(19-21)51-24-10-14-28(15-11-24)52(26-6-4-3-5-7-26)27-12-8-23(9-13-27)50-17-16-31(35,36)34(43,44)53(47,48)49;1-24(34,26(30,31)32)23(33)39-18-9-13-21(14-10-18)40(19-5-3-2-4-6-19)20-11-7-17(8-12-20)38-16-15-22(27)25(28,29)41(35,36)37/h5-16,24-25,51H,17-23H2,1-4H3;3-15,21-22,25,45-46H,16-20H2,1-2H3;2-14,22,34H,15-16H2,1H3/q+1;; |
| InChIKey | RIBOIFITFDWDAV-UHFFFAOYSA-N |
| XLogP | 23.12 |
| TPSA | 311.14 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 149 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2235.14 |
| LogP ≤ 5 | 23.12 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'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_2', 'substructure': 'N/A'} |
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