| CAS Number | 341006-48-2 |
| Catalog Number | AG019EYP(AGN-PC-0WG46R) |
| Chemical Name | Methyl 3,5-dimethyl-4-(((trifluoromethyl)sulfonyl)oxy)benzoate |
| IUPAC Name | methyl 3,5-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate |
| InChI | InChI=1S/C11H11F3O5S/c1-6-4-8(10(15)18-3)5-7(2)9(6)19-20(16,17)11(12,13)14/h4-5H,1-3H3 |
| InChI Key | LDBAVJDFQNAEKO-UHFFFAOYSA-N |
| MDL Number | MFCD22420756 |
| Molecular Formula | C11H11F3O5S |
| Molecular Weight | 312.2622 |
| SMILES | COC(=O)c1cc(C)c(OS(=O)(=O)C(F)(F)F)c(C)c1 |
| Synonyms | 341006-48-2,
Methyl 3,5-dimethyl-4-(((trifluoromethyl)sulfonyl)oxy)benzoate,
Methyl 3,5-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate,
SCHEMBL1187812,
LDBAVJDFQNAEKO-UHFFFAOYSA-N,
MFCD22420756,
ZINC115442856,
CS-0038026,
methyl 3,5-dimethyl-4-trifluoromethanesulphonyloxybenzoate,
3,5-dimethyl-4-trifluoromethanesulfonyloxy-benzoic acid methyl ester,
trifluoromethanesulfonic acid, 4-(methoxycarbonyl)-2,6-dimethylphenyl ester,
CID11849880,
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| Complexity | 442 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 312.028g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 312.259g/mol |
| Monoisotopic Mass | 312.028g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 78A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number