| CAS Number | 1461707-67-4 |
| Catalog Number | AG01A5NB |
| Chemical Name | 3-bromo-2-chloro-5-(chlorosulfonyl)benzoic acid |
| IUPAC Name | 3-bromo-2-chloro-5-chlorosulfonylbenzoic acid |
| InChI | InChI=1S/C7H3BrCl2O4S/c8-5-2-3(15(10,13)14)1-4(6(5)9)7(11)12/h1-2H,(H,11,12) |
| InChI Key | HTTZAUSJRJCKML-UHFFFAOYSA-N |
| MDL Number | MFCD25970273 |
| Molecular Formula | C7H3BrCl2O4S |
| Molecular Weight | 333.9713 |
| SMILES | OC(C1=C(Cl)C(Br)=CC(S(Cl)(=O)=O)=C1)=O |
| Synonyms | 3-bromo-2-chloro-5-(chlorosulfonyl)benzoic acid,
1461707-67-4,
ZINC97971329,
NE17180,
|
| Complexity | 353 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 331.831g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 333.961g/mol |
| Monoisotopic Mass | 331.831g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number