| CAS Number | 63216-00-2 |
| Catalog Number | AG019T1O(AGN-PC-0BIGHQ) |
| Chemical Name | Methyl 2-(4-bromobenzenesulfinyl)acetate |
| IUPAC Name | methyl 2-(4-bromophenyl)sulfinylacetate |
| InChI | InChI=1S/C9H9BrO3S/c1-13-9(11)6-14(12)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3 |
| InChI Key | OZUSHMCEQAEEJK-UHFFFAOYSA-N |
| MDL Number | MFCD14613185 |
| Molecular Formula | C9H9BrO3S |
| Molecular Weight | 277.1350 |
| SMILES | O=C(OC)CS(C1=CC=C(Br)C=C1)=O |
| Synonyms | methyl 2-(4-bromobenzenesulfinyl)acetate,
63216-00-2,
methyl 2-[(4-bromobenzene)sulfinyl]acetate,
AKOS010556313,
NE15791,
|
| Complexity | 224 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 275.946g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 277.132g/mol |
| Monoisotopic Mass | 275.946g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
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Certificate of Analysis
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