| CAS Number | 4210-04-2 |
| Catalog Number | AG01EVWL(AGN-PC-3H4824) |
| Chemical Name | 3,5-Bis(trifluoromethyl)phenylmethylsulfone |
| IUPAC Name | 1-methylsulfonyl-3,5-bis(trifluoromethyl)benzene |
| InChI | InChI=1S/C9H6F6O2S/c1-18(16,17)7-3-5(8(10,11)12)2-6(4-7)9(13,14)15/h2-4H,1H3 |
| InChI Key | JSWDSUSIZLJDNQ-UHFFFAOYSA-N |
| MDL Number | MFCD03789189 |
| Molecular Formula | C9H6F6O2S |
| Molecular Weight | 292.1982 |
| SMILES | C1=C(C(F)(F)F)C=C(C(F)(F)F)C=C1S(=O)(C)=O |
| Synonyms | 3,5-Bis(trifluoromethyl)phenylmethylsulfone,
1-(Methylsulfonyl)-3,5-bis(trifluoromethyl)benzene,
4210-04-2,
AC1MBU9V,
1-methylsulfonyl-3,5-bis(trifluoromethyl)benzene,
SCHEMBL10068845,
ZINC2511106,
3,5-bis(trifluoromethyl)phenyl methyl sulfone,
Methyl[3,5-bis(trifluoromethyl)phenyl] sulfone,
Not Available,
CID2756746,
|
| Complexity | 369 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 291.999g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 292.195g/mol |
| Monoisotopic Mass | 291.999g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 42.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number