C138H158F25I2N7O25S9 — CID 157201826
bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[cyanomethyl(methyl)amino]ethylsulfanylcarbonyl]phenyl]-phenyliodanium;[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 157201826) has the molecular formula C138H158F25I2N7O25S9 and a molecular weight of 3332.17 g/mol. Its IUPAC name is bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[cyanomethyl(methyl)amino]ethylsulfanylcarbonyl]phenyl]-phenyliodanium;[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
| Compound Name | bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[cyanomethyl(methyl)amino]ethylsulfanylcarbonyl]phenyl]-phenyliodanium;[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate |
|---|---|
| PubChem CID | 157201826 |
| Molecular Formula | C138H158F25I2N7O25S9 |
| Molecular Weight | 3332.17 g/mol |
| Exact Mass | 3329.65 |
| IUPAC Name | bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[tert-butyl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[cyanomethyl(methyl)amino]ethylsulfanylcarbonyl]phenyl]-phenyliodanium;[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate |
| SMILES | CCOC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)(C)C.CCOC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)CC.CN(C)Cc1ccc(-c2ccc([I+]c3ccccc3)cc2)cc1.CN(CC#N)CCSC(=O)c1ccc([I+]c2ccccc2)cc1.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)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2 |
| InChI | InChI=1S/2C31H38NO4S.C21H21IN.C18H18IN2OS.2C12H17F6NO5S2.C9H12F4O3S.C4HF9O3S/c1-6-35-29(33)21-32(31(3,4)5)22-30(34)36-23-24(2)25-17-19-28(20-18-25)37(26-13-9-7-10-14-26)27-15-11-8-12-16-27;1-5-25(4)32(21-30(33)35-6-2)22-31(34)36-23-24(3)26-17-19-29(20-18-26)37(27-13-9-7-10-14-27)28-15-11-8-12-16-28;1-23(2)16-17-8-10-18(11-9-17)19-12-14-21(15-13-19)22-20-6-4-3-5-7-20;1-21(12-11-20)13-14-23-18(22)15-7-9-17(10-8-15)19-16-5-3-2-4-6-16;2*13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-20,24H,6,21-23H2,1-5H3;7-20,24-25H,5-6,21-23H2,1-4H3;3-15H,16H2,1-2H3;2-10H,12-14H2,1H3;2*8-9H,1-7H2,(H,22,23,24);5-7H,1-4H2,(H,14,15,16);(H,14,15,16)/q4*+1;;;;/p-4 |
| InChIKey | AQWQWJOJSIWRIN-UHFFFAOYSA-J |
| XLogP | 22.41 |
| TPSA | 462.58 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 206 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3332.17 |
| LogP ≤ 5 | 22.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'} |
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