C116H101F13O28S9 — CID 157186763
2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) (PubChem CID 157186763) has the molecular formula C116H101F13O28S9 and a molecular weight of 2478.63 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium).
| Compound Name | 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) |
|---|---|
| PubChem CID | 157186763 |
| Molecular Formula | C116H101F13O28S9 |
| Molecular Weight | 2478.63 g/mol |
| Exact Mass | 2476.38 |
| IUPAC Name | 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) |
| SMILES | O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCOc1c(F)c(F)c(F)c(F)c1F)C(F)(F)S(=O)(=O)[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/4C18H15S.C15H20F2O7S.C10H5F7O6S.C10H10F2O7S.C9H10F2O8S2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;11-3-4(12)6(14)8(7(15)5(3)13)22-1-2-23-9(18)10(16,17)24(19,20)21;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6;10-9(11,21(15,16)17)8(12)18-6-3-1-4-5(2-3)20(13,14)19-7(4)6/h4*1-15H;9-11H,1-8H2,(H,20,21,22);1-2H2,(H,19,20,21);3-7H,1-2H2,(H,15,16,17);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4 |
| InChIKey | APFFACFQFIYQSD-UHFFFAOYSA-J |
| XLogP | 20.79 |
| TPSA | 439.20 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 166 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2478.63 |
| LogP ≤ 5 | 20.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
| 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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