C135H132F8O30S8 — CID 157294201
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium) (PubChem CID 157294201) has the molecular formula C135H132F8O30S8 and a molecular weight of 2643.03 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium).
| Compound Name | 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium) |
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| PubChem CID | 157294201 |
| Molecular Formula | C135H132F8O30S8 |
| Molecular Weight | 2643.03 g/mol |
| Exact Mass | 2640.64 |
| IUPAC Name | 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium) |
| SMILES | C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CC2CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])C1C2.C=C(C)C(=O)Oc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C18H24F2O7S.4C18H15S.C16H18F2O9S.C15H20F2O7S.C14H14F2O7S/c1-10(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-11(3)18(19,20)28(23,24)25;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)13(19)26-11-7-4-8-10(15(21)27-12(8)11)9(7)14(20)25-6(3)16(17,18)28(22,23)24;1-7(2)13(18)24-12-6-9-4-10(12)11(5-9)14(19)23-8(3)15(16,17)25(20,21)22;1-8(2)12(17)23-11-6-4-10(5-7-11)13(18)22-9(3)14(15,16)24(19,20)21/h11-13H,1,4-9H2,2-3H3,(H,23,24,25);4*1-15H;6-12H,1,4H2,2-3H3,(H,22,23,24);8-12H,1,4-6H2,2-3H3,(H,20,21,22);4-7,9H,1H2,2-3H3,(H,19,20,21)/q;4*+1;;;/p-4 |
| InChIKey | BBDOPCAERLIWEE-UHFFFAOYSA-J |
| XLogP | 25.44 |
| TPSA | 465.50 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 181 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2643.03 |
| LogP ≤ 5 | 25.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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