C135H135F11O22S7 — CID 167706428
3-[4-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1,1-trifluoropropane-2-sulfonate;bis(2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate);[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]-diphenylsulfanium;triphenylsulfanium (PubChem CID 167706428) has the molecular formula C135H135F11O22S7 and a molecular weight of 2542.99 g/mol. Its IUPAC name is 3-[4-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1,1-trifluoropropane-2-sulfonate;bis(2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate);[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]-diphenylsulfanium;triphenylsulfanium.
| Compound Name | 3-[4-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1,1-trifluoropropane-2-sulfonate;bis(2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate);[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]-diphenylsulfanium;triphenylsulfanium |
|---|---|
| PubChem CID | 167706428 |
| Molecular Formula | C135H135F11O22S7 |
| Molecular Weight | 2542.99 g/mol |
| Exact Mass | 2540.73 |
| IUPAC Name | 3-[4-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1,1-trifluoropropane-2-sulfonate;bis(2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate);[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]-diphenylsulfanium;triphenylsulfanium |
| SMILES | CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)OC(=O)CSc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(C(F)(F)F)S(=O)(=O)[O-])C12CC3CC(C1)C(OC(=O)C14CC5CC(CC(C5)C1)C4)C(C3)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1C1OC(c3ccccc3)(c3ccccc3)OC21.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1C1OC(c3ccccc3)(c3ccccc3)OC21.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C25H33F3O7S.C24H25O3S.C24H25O2S2.2C22H20F4O5S.C18H15S/c26-25(27,28)19(36(31,32)33)12-34-21(29)24-9-16-4-17(10-24)20(18(5-16)11-24)35-22(30)23-6-13-1-14(7-23)3-15(2-13)8-23;1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-24(2,3)26-23(25)18-27-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21;2*23-21(24,22(25,26)32(27,28)29)17-12-13-11-16(17)19-18(13)30-20(31-19,14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-20H,1-12H2,(H,31,32,33);2*4-17H,18H2,1-3H3;2*1-10,13,16-19H,11-12H2,(H,27,28,29);1-15H/q;2*+1;;;+1/p-3 |
| InChIKey | ZDZFILRXZGGMML-UHFFFAOYSA-K |
| XLogP | 28.66 |
| TPSA | 322.95 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 175 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2542.99 |
| LogP ≤ 5 | 28.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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