| CAS Number | 1913269-12-1 |
| Catalog Number | AG01EOAS(AGN-PC-3H46BI) |
| Chemical Name | KN-93 (phosphate) |
| IUPAC Name | 2-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]ethyl dihydrogen phosphate |
| InChI | InChI=1S/C26H30ClN2O7PS/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-36-37(30,31)32)38(33,34)25-15-13-24(35-2)14-16-25/h3-16H,17-20H2,1-2H3,(H2,30,31,32) |
| InChI Key | UZFPHLYWKOBRKL-UHFFFAOYSA-N |
| MDL Number | MFCD03788201 |
| Molecular Formula | C26H32ClN2O8PS |
| Molecular Weight | 599.0326 |
| SMILES | OP(=O)(O)O.C1(S(N(C2=CC=CC=C2CN(C/C=C/C2=CC=C(Cl)C=C2)C)CCO)(=O)=O)=CC=C(OC)C=C1 |
| Synonyms | KN-93 Phosphate(Random Configuration),
1913269-12-1,
SCHEMBL4187851,
|
| Complexity | 881 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 580.12g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 581.017g/mol |
| Monoisotopic Mass | 580.12g/mol |
| Rotatable Bond Count | 13 |
| Topological Polar Surface Area | 125A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number