| CAS Number | 141516-55-4 |
| Catalog Number | AG019LD4(AGN-PC-0527N8) |
| Chemical Name | 2,2,2-Trifluoroethyl 4-nitrobenzene-1-sulfonate |
| IUPAC Name | 2,2,2-trifluoroethyl 4-nitrobenzenesulfonate |
| InChI | InChI=1S/C8H6F3NO5S/c9-8(10,11)5-17-18(15,16)7-3-1-6(2-4-7)12(13)14/h1-4H,5H2 |
| InChI Key | NWMYQQUAXHWACZ-UHFFFAOYSA-N |
| MDL Number | MFCD09863425 |
| Molecular Formula | C8H6F3NO5S |
| Molecular Weight | 285.1971 |
| SMILES | [O-][N+](C1=CC=C(S(OCC(F)(F)F)(=O)=O)C=C1)=O |
| Synonyms | 2,2,2-trifluoroethyl 4-nitrobenzene-1-sulfonate,
141516-55-4,
Z45525840,
4-Nitrobenzenesulfonic acid 2,2,2-trifluoroethyl ester,
2,2,2-trifluoroethyl 4-nitrobenzenesulfonate,
AC1Q1XMR,
CTK7B7237,
ZINC12759644,
AKOS008940389,
MCULE-1068655994,
NE23359,
EN300-30833,
|
| Complexity | 388 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 284.992g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 285.193g/mol |
| Monoisotopic Mass | 284.992g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 97.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number