C176H172F12O42S12 — CID 162039345
1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;hexakis(triphenylsulfanium) (PubChem CID 162039345) has the molecular formula C176H172F12O42S12 and a molecular weight of 3572.05 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;hexakis(triphenylsulfanium).
| Compound Name | 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;hexakis(triphenylsulfanium) |
|---|---|
| PubChem CID | 162039345 |
| Molecular Formula | C176H172F12O42S12 |
| Molecular Weight | 3572.05 g/mol |
| Exact Mass | 3568.78 |
| IUPAC Name | 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;hexakis(triphenylsulfanium) |
| SMILES | C=C(C)C(=O)OC1CC2CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])C1C2.C=C(C)C(=O)OC1CC2CC1CC2OC(=O)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])C1.C=C(C)C(=O)OC1CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])CC1.C=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCCCCOC(=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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/6C18H15S.C14H18F2O7S.C13H16F2O7S.C12H16F2O7S.C11H14F2O7S.C10H14F2O7S.C8H10F2O7S/c6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)12(17)23-11-5-8-3-9(11)10(4-8)13(18)22-6-14(15,16)24(19,20)21;1-6(2)11(16)21-9-4-8-3-7(9)5-10(8)22-12(17)13(14,15)23(18,19)20;1-7(2)10(15)20-8-3-5-9(6-4-8)21-11(16)12(13,14)22(17,18)19;1-6(2)9(14)19-7-3-4-8(5-7)20-10(15)11(12,13)21(16,17)18;1-7(2)8(13)18-5-3-4-6-19-9(14)10(11,12)20(15,16)17;1-5(2)7(12)16-3-6(11)17-4-8(9,10)18(13,14)15/h6*1-15H;8-11H,1,3-6H2,2H3,(H,19,20,21);7-10H,1,3-5H2,2H3,(H,18,19,20);8-9H,1,3-6H2,2H3,(H,17,18,19);7-8H,1,3-5H2,2H3,(H,16,17,18);1,3-6H2,2H3,(H,15,16,17);1,3-4H2,2H3,(H,13,14,15)/q6*+1;;;;;;/p-6 |
| InChIKey | YXBITFJYHNONHI-UHFFFAOYSA-H |
| XLogP | 33.01 |
| TPSA | 658.80 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 242 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3572.05 |
| LogP ≤ 5 | 33.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 42 |
| 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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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