| CAS Number | 1423031-79-1 |
| Catalog Number | AG01A2BU |
| Chemical Name | 4-(chlorosulfonyl)-2-(trifluoromethyl)benzoic acid |
| IUPAC Name | 4-chlorosulfonyl-2-(trifluoromethyl)benzoic acid |
| InChI | InChI=1S/C8H4ClF3O4S/c9-17(15,16)4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14) |
| InChI Key | XLFHWFRZFVYVOF-UHFFFAOYSA-N |
| MDL Number | MFCD22578515 |
| Molecular Formula | C8H4ClF3O4S |
| Molecular Weight | 288.6282 |
| SMILES | OC(C1=C(C(F)(F)F)C=C(S(Cl)(=O)=O)C=C1)=O |
| Synonyms | 4-(chlorosulfonyl)-2-(trifluoromethyl)benzoic acid,
1423031-79-1,
ZINC100461045,
NE17533,
|
| Complexity | 400 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 287.947g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 288.621g/mol |
| Monoisotopic Mass | 287.947g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number