C122H126F18IO24S9+3 — CID 159694012
bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate) (PubChem CID 159694012) has the molecular formula C122H126F18IO24S9+3 and a molecular weight of 2733.80 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate).
| Compound Name | bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate) |
|---|---|
| PubChem CID | 159694012 |
| Molecular Formula | C122H126F18IO24S9+3 |
| Molecular Weight | 2733.80 g/mol |
| Exact Mass | 2731.49 |
| IUPAC Name | bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;(4-hydroxyphenyl)-bis(4-methylphenyl)sulfanium;methane;5-phenyldibenzothiophen-5-ium;phenylsulfanium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)benzenesulfonic acid;[2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoxy)phenyl]sulfonyloxidanium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate) |
| SMILES | C.C.C.C.C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.C=C(C)COc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.C=C(C)COc1c(F)c(F)c(S(=O)(=O)[OH2+])c(F)c1F.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.C[S+](C)c1ccccc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(O)cc2)cc1.[SH2+]c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1 |
| InChI | InChI=1S/C20H26I.C20H18OS.C18H13S.2C10H6F4O5S.2C10H8F4O4S.C8H11S.C6H8F2O5S.C6H6S.4CH4/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-3(2)10(15)19-8-4(11)6(13)9(20(16,17)18)7(14)5(8)12;2*1-4(2)3-18-9-5(11)7(13)10(19(15,16)17)8(14)6(9)12;1-9(2)8-6-4-3-5-7-8;1-4(2)5(9)13-3-6(7,8)14(10,11)12;7-6-4-2-1-3-5-6;;;;/h7-14H,1-6H3;3-14H,1-2H3;1-13H;2*1H2,2H3,(H,16,17,18);2*1,3H2,2H3,(H,15,16,17);3-7H,1-2H3;1,3H2,2H3,(H,10,11,12);1-5,7H;4*1H4/q+1;;+1;;;;;+1;;;;;; |
| InChIKey | MWTSFEVMDGYNCT-UHFFFAOYSA-N |
| XLogP | 26.33 |
| TPSA | 400.60 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 174 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2733.80 |
| LogP ≤ 5 | 26.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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