| CAS Number | 1403483-85-1 |
| Catalog Number | AG009X3G(AGN-PC-0WAA48) |
| Chemical Name | 4-Bromo-5-methanesulfonyl-2-(trifluoromethoxy)aniline |
| IUPAC Name | 4-bromo-5-methylsulfonyl-2-(trifluoromethoxy)aniline |
| InChI | InChI=1S/C8H7BrF3NO3S/c1-17(14,15)7-3-5(13)6(2-4(7)9)16-8(10,11)12/h2-3H,13H2,1H3 |
| InChI Key | XJNVZPSQAABQFN-UHFFFAOYSA-N |
| MDL Number | MFCD22549350 |
| Molecular Formula | C8H7BrF3NO3S |
| Molecular Weight | 334.1103 |
| SMILES | Nc1cc(c(cc1OC(F)(F)F)Br)S(=O)(=O)C |
| Synonyms | 4-Bromo-5-methanesulfonyl-2-(trifluoromethoxy)aniline,
1403483-85-1,
C8H7BrF3NO3S,
ZINC95496054,
V3081,
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| Complexity | 367 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 332.928g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 334.107g/mol |
| Monoisotopic Mass | 332.928g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 77.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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