| CAS Number | 633315-51-2 |
| Catalog Number | AG019Q7D(AGN-PC-0T7Z25) |
| Chemical Name | Methyl 6-([(4-methylphenyl)sulfonyl]oxy)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate |
| IUPAC Name | methyl 6-(4-methylphenyl)sulfonyloxy-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate |
| InChI | InChI=1S/C17H12F3NO5S2/c1-9-3-5-10(6-4-9)28(23,24)26-14-8-12(17(18,19)20)11-7-13(16(22)25-2)27-15(11)21-14/h3-8H,1-2H3 |
| InChI Key | MAMDXTGARNIXID-UHFFFAOYSA-N |
| MDL Number | MFCD03656278 |
| Molecular Formula | C17H12F3NO5S2 |
| Molecular Weight | 431.4061 |
| SMILES | COC(C1SC2=C(C(C(F)(F)F)=CC(=N2)OS(C2=CC=C(C)C=C2)(=O)=O)C=1)=O |
| Synonyms | methyl 6-[(4-methylbenzenesulfonyl)oxy]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate,
633315-51-2,
methyl 6-{[(4-methylphenyl)sulfonyl]oxy}-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate,
AC1M5WVY,
AC1Q43OC,
CTK6I9621,
ZINC3270643,
EN300-87182,
methyl 6-(4-methylphenyl)sulfonyloxy-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate,
methyl 6-{[(4-methylbenzene)sulfonyl]oxy}-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate,
ZINC03270643,
CID2386935,
|
| Complexity | 673 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 431.011g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 431.4g/mol |
| Monoisotopic Mass | 431.011g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 119A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number