| CAS Number | 232938-43-1 |
| Catalog Number | AG01E3V3(AGN-PC-0QZMWR) |
| Chemical Name | Pergafast201 |
| EC Number | 432-520-2 |
| IUPAC Name | [3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl] 4-methylbenzenesulfonate |
| InChI | InChI=1S/C21H20N2O6S2/c1-15-6-10-19(11-7-15)30(25,26)23-21(24)22-17-4-3-5-18(14-17)29-31(27,28)20-12-8-16(2)9-13-20/h3-14H,1-2H3,(H2,22,23,24) |
| InChI Key | HEVGMYPGMWZOBU-UHFFFAOYSA-N |
| MDL Number | MFCD34596862 |
| Molecular Formula | C21H20N2O6S2 |
| Molecular Weight | 460.5233 |
| SMILES | Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2cccc(c2)OS(=O)(=O)c3ccc(cc3)C |
| Synonyms | Pergafast 201,
Pergafast(R) 201,
3-(3-Tosylureido)phenyl p-toluenesulfonate,
SCHEMBL27367,
DTXSID90872910,
232938-43-1,
J-015068,
N-(p-Toluolsulfonyl)-N'-(3-(p-toluolsulfonyloxy)phenyl)harnstoff,
|
| Complexity | 802 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 460.076g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 460.519g/mol |
| Monoisotopic Mass | 460.076g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 135A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number