| CAS Number | 1803565-87-8 |
| Catalog Number | AG01BBSO |
| Chemical Name | 4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazole-3-sulfonyl fluoride |
| IUPAC Name | 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonyl fluoride |
| InChI | InChI=1S/C4H3F4N3O2S/c1-11-2(4(5,6)7)9-10-3(11)14(8,12)13/h1H3 |
| InChI Key | MMBYGWZHTYRMDG-UHFFFAOYSA-N |
| MDL Number | MFCD28714598 |
| Molecular Formula | C4H3F4N3O2S |
| Molecular Weight | 233.1441 |
| SMILES | CN1C(S(F)(=O)=O)=NN=C1C(F)(F)F |
| Synonyms | 4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazole-3-sulfonyl fluoride,
1803565-87-8,
ZINC238854055,
ES-2167,
|
| Complexity | 310 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 232.988g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 233.141g/mol |
| Monoisotopic Mass | 232.988g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 73.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.5 |
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Certificate of Analysis
Lot Number