| CAS Number | 1445322-50-8 |
| Catalog Number | AG00AQHO |
| Chemical Name | 2-Bromo-1-methanesulfonyl-4-(trifluoromethoxy)benzene |
| IUPAC Name | 2-bromo-1-methylsulfonyl-4-(trifluoromethoxy)benzene |
| InChI | InChI=1S/C8H6BrF3O3S/c1-16(13,14)7-3-2-5(4-6(7)9)15-8(10,11)12/h2-4H,1H3 |
| InChI Key | PVBDKHOYTORIOG-UHFFFAOYSA-N |
| MDL Number | MFCD15527449 |
| Molecular Formula | C8H6BrF3O3S |
| Molecular Weight | 319.0956 |
| SMILES | Brc1cc(ccc1S(=O)(=O)C)OC(F)(F)F |
| Synonyms | 2-Bromo-1-methanesulfonyl-4-(trifluoromethoxy)benzene,
1445322-50-8,
ZINC95496048,
V3328,
C8H6BrF3O3S,
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| Complexity | 335 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 317.917g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 319.092g/mol |
| Monoisotopic Mass | 317.917g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 51.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
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