| CAS Number | 873194-65-1 |
| Catalog Number | AG00H2E7(AGN-PC-09RX31) |
| Chemical Name | 1-fluoro-4-methanesulfonyl-2-(trifluoromethyl)benzene |
| IUPAC Name | 1-fluoro-4-methylsulfonyl-2-(trifluoromethyl)benzene |
| InChI | InChI=1S/C8H6F4O2S/c1-15(13,14)5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3 |
| InChI Key | TVSPAWYNFGUXPU-UHFFFAOYSA-N |
| MDL Number | MFCD15527247 |
| Molecular Formula | C8H6F4O2S |
| Molecular Weight | 242.1907 |
| SMILES | CS(C1=CC(C(F)(F)F)=C(F)C=C1)(=O)=O |
| Synonyms | 873194-65-1,
1-fluoro-4-methanesulfonyl-2-(trifluoromethyl)benzene,
1-fluoro-4-(methylsulfonyl)-2-(trifluoromethyl)benzene,
SCHEMBL585873,
Benzene, 1-fluoro-4-(methylsulfonyl)-2-(trifluoromethyl)-,
TVSPAWYNFGUXPU-UHFFFAOYSA-N,
ZINC114155177,
1-fluoro-4-(methylsulfonyl)-2-(trifluoromethyl)-benzene,
|
| Complexity | 317 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 242.002g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 242.188g/mol |
| Monoisotopic Mass | 242.002g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 42.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
Lot Number