| CAS Number | 1207747-40-7 |
| Catalog Number | AG01BA7E |
| Chemical Name | 2-Bromo-1-(6-methanesulfonylpyridin-3-yl)ethan-1-one |
| IUPAC Name | 2-bromo-1-(6-methylsulfonylpyridin-3-yl)ethanone |
| InChI | InChI=1S/C8H8BrNO3S/c1-14(12,13)8-3-2-6(5-10-8)7(11)4-9/h2-3,5H,4H2,1H3 |
| InChI Key | SXACKVTVLIPSDZ-UHFFFAOYSA-N |
| MDL Number | MFCD26403360 |
| Molecular Formula | C8H8BrNO3S |
| Molecular Weight | 278.1230 |
| SMILES | O=C(C1=CC=C(S(=O)(C)=O)N=C1)CBr |
| Synonyms | 1207747-40-7,
2-bromo-1-(6-methanesulfonylpyridin-3-yl)ethan-1-one,
2-bromo-1-(6-(methylsulfonyl)pyridin-3-yl)ethanone,
SCHEMBL1004690,
ZINC115010204,
DA-14415,
FT-0750254,
Ethanone, 2-bromo-1-[6-(methylsulfonyl)-3-pyridinyl]-,
Ethanone,2-bromo-1-[6-(methylsulfonyl)-3-pyridinyl]-,
|
| Complexity | 309 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 276.941g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 278.12g/mol |
| Monoisotopic Mass | 276.941g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 72.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
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Certificate of Analysis
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