| CAS Number | 773134-42-2 |
| Catalog Number | AG00ICTS(AGN-PC-0WQWUA) |
| Chemical Name | Methyl 4-Chloro-2-methanesulfonylbenzoate |
| IUPAC Name | methyl 4-chloro-2-methylsulfonylbenzoate |
| InChI | InChI=1S/C9H9ClO4S/c1-14-9(11)7-4-3-6(10)5-8(7)15(2,12)13/h3-5H,1-2H3 |
| InChI Key | KHKJTYHNJKJRFN-UHFFFAOYSA-N |
| MDL Number | MFCD06204241 |
| Molecular Formula | C9H9ClO4S |
| Molecular Weight | 248.6834 |
| SMILES | COC(=O)c1ccc(cc1S(=O)(=O)C)Cl |
| Synonyms | Methyl 4-chloro-2-methanesulfonylbenzoate,
773134-42-2,
|
| Complexity | 333 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.991g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.677g/mol |
| Monoisotopic Mass | 247.991g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 68.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
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