| CAS Number | 115540-65-3 |
| Catalog Number | AG01DTLX(AGN-PC-0NYRDR) |
| Chemical Name | 6-bromo-1,2λ⁶,3-benzoxathiazine-2,2-dione |
| IUPAC Name | 6-bromo-1,2λ6,3-benzoxathiazine 2,2-dioxide |
| InChI | InChI=1S/C7H4BrNO3S/c8-6-1-2-7-5(3-6)4-9-13(10,11)12-7/h1-4H |
| InChI Key | KFRCHYHGXSBVGV-UHFFFAOYSA-N |
| MDL Number | MFCD18632973 |
| Molecular Formula | C7H4BrNO3S |
| Molecular Weight | 262.0806 |
| SMILES | Brc1ccc2OS(=O)(=O)N=Cc2c1 |
| Synonyms | 6-bromobenzo[e][1,2,3]oxathiazine 2,2-dioxide,
115540-65-3,
1,2,3-Benzoxathiazine, 6-bromo-, 2,2-dioxide,
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| Complexity | 321 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 260.91g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 262.077g/mol |
| Monoisotopic Mass | 260.91g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 64.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number