| CAS Number | 1016701-95-3 |
| Catalog Number | AG008W51(AGN-PC-0WOZCB) |
| Chemical Name | 4-Cyano-2-(trifluoromethyl)benzene-1-sulfonyl chloride |
| IUPAC Name | 4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride |
| InChI | InChI=1S/C8H3ClF3NO2S/c9-16(14,15)7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H |
| InChI Key | DMRMWUNIFCEILQ-UHFFFAOYSA-N |
| MDL Number | MFCD09809722 |
| Molecular Formula | C8H3ClF3NO2S |
| Molecular Weight | 269.6281 |
| SMILES | FC(C1=C(S(Cl)(=O)=O)C=CC(C#N)=C1)(F)F |
| Synonyms | 1016701-95-3,
4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride,
EN300-41098,
4-cyano-2-(trifluoromethyl)benzene-1-sulfonyl chloride,
AC1Q4ILW,
C8H3ClF3NO2S,
CTK7C7499,
AKOS000164710,
ZINC100068318,
NE50304,
X3392,
DMRMWUNIFCEILQ-UHFFFAOYSA-N,
4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride,
|
| Complexity | 405 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 268.953g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 269.622g/mol |
| Monoisotopic Mass | 268.953g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 66.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number