| CAS Number | 99586-87-5 |
| Catalog Number | AG01DWY0(AGN-PC-02OKD3) |
| Chemical Name | 2-chloro-1-(4-methanesulfonylphenyl)ethan-1-one |
| IUPAC Name | 2-chloro-1-(4-methylsulfonylphenyl)ethanone |
| InChI | InChI=1S/C9H9ClO3S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3 |
| InChI Key | AXIVKGQGCMDXMM-UHFFFAOYSA-N |
| MDL Number | MFCD16093808 |
| Molecular Formula | C9H9ClO3S |
| Molecular Weight | 232.684 |
| SMILES | CS(C1=CC=C(C(CCl)=O)C=C1)(=O)=O |
| Synonyms | 2-chloro-1-(4-(methylsulfonyl)phenyl)ethanone,
99586-87-5,
SCHEMBL10831304,
AKOS010997350,
2-chloro-1-(4-methanesulfonylphenyl)ethan-1-one,
|
| Complexity | 297 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.996g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.678g/mol |
| Monoisotopic Mass | 231.996g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 59.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
Lot Number