| CAS Number | 1820739-59-0 |
| Catalog Number | AG00I13R(AGN-PC-0WOCHM) |
| Chemical Name | 1-Bromo-4-methanesulfonyl-2-nitro-5-(trifluoromethoxy)benzene |
| IUPAC Name | 1-bromo-4-methylsulfonyl-2-nitro-5-(trifluoromethoxy)benzene |
| InChI | InChI=1S/C8H5BrF3NO5S/c1-19(16,17)7-3-5(13(14)15)4(9)2-6(7)18-8(10,11)12/h2-3H,1H3 |
| InChI Key | SNJGGEKRDSOIGK-UHFFFAOYSA-N |
| MDL Number | MFCD28369615 |
| Molecular Formula | C8H5BrF3NO5S |
| Molecular Weight | 364.0932 |
| SMILES | [O-][N+](=O)c1cc(c(cc1Br)OC(F)(F)F)S(=O)(=O)C |
| Synonyms | 1820739-59-0,
1-Bromo-4-(methylsulfonyl)-2-nitro-5-(trifluoromethoxy)benzene,
1-BROMO-4-METHANESULFONYL-2-NITRO-5-(TRIFLUOROMETHOXY)BENZENE,
AKOS027344027,
ZINC217049296,
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| Complexity | 443 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 362.902g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 364.089g/mol |
| Monoisotopic Mass | 362.902g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 97.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
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