| CAS Number | 114757-66-3 |
| Catalog Number | AG01FR2A(AGN-PC-0P6OG8) |
| Chemical Name | Bis(acetonitrile)palladium(ii) p-Toluenesulfonate |
| IUPAC Name | acetonitrile;4-methylbenzenesulfonic acid;palladium |
| InChI | InChI=1S/2C7H8O3S.2C2H3N.Pd/c2*1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-3;/h2*2-5H,1H3,(H,8,9,10);2*1H3; |
| InChI Key | LVPBXJOLQSPWHW-UHFFFAOYSA-N |
| MDL Number | MFCD28167054 |
| Molecular Formula | C18H20N2O6PdS2 |
| Molecular Weight | 530.9112 |
| SMILES | O=S(=O)([O-][Pd+2]([N]#CC)([N]#CC)[O-]S(=O)(=O)C1=CC=C(C=C1)C)C2=CC=C(C=C2)C |
| Synonyms | |
| Complexity | 646 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 531.99541g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 532.9g/mol |
| Monoisotopic Mass | 531.99541g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 173Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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