C137H136F90O31S16 — CID 159072305
tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1-(thiolan-1-ium-1-yl)butan-2-one);trifluoromethanesulfonate (PubChem CID 159072305) has the molecular formula C137H136F90O31S16 and a molecular weight of 4501.46 g/mol. Its IUPAC name is tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1-(thiolan-1-ium-1-yl)butan-2-one);trifluoromethanesulfonate.
| Compound Name | tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1-(thiolan-1-ium-1-yl)butan-2-one);trifluoromethanesulfonate |
|---|---|
| PubChem CID | 159072305 |
| Molecular Formula | C137H136F90O31S16 |
| Molecular Weight | 4501.46 g/mol |
| Exact Mass | 4498.32 |
| IUPAC Name | tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1-(thiolan-1-ium-1-yl)butan-2-one);trifluoromethanesulfonate |
| SMILES | CC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CCC(=O)C[S+]1CCCC1.CCC(=O)C[S+]1CCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F |
| InChI | InChI=1S/C19H17OS.C19H17S.C12H15OS.3C10H19OS.3C8HF17O3S.2C8H15OS.4C4HF9O3S.CHF3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;3*1-10(2,3)9(11)8-12-6-4-5-7-12;3*9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;2*1-2-8(9)7-10-5-3-4-6-10;4*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h2-15H,1H3;2-15H,1H3;1-3,6-7H,4-5,8-10H2;3*4-8H2,1-3H3;3*(H,26,27,28);2*2-7H2,1H3;4*(H,14,15,16);(H,5,6,7)/q6*+1;;;;2*+1;;;;;/p-8 |
| InChIKey | JZUVJRYBMHZRES-UHFFFAOYSA-F |
| XLogP | 42.33 |
| TPSA | 569.25 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 55 |
| Heavy Atoms | 274 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4501.46 |
| LogP ≤ 5 | 42.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 31 |