| CAS Number | 99943-42-7 |
| Catalog Number | AG01B904(AGN-PC-01VYM5) |
| Chemical Name | METHYL 3-CHLORO-2-(CHLOROSULFONYL)BENZOATE |
| IUPAC Name | methyl 3-chloro-2-chlorosulfonylbenzoate |
| InChI | InChI=1S/C8H6Cl2O4S/c1-14-8(11)5-3-2-4-6(9)7(5)15(10,12)13/h2-4H,1H3 |
| InChI Key | ZJXLJSMVKPJWLX-UHFFFAOYSA-N |
| MDL Number | MFCD28383771 |
| Molecular Formula | C8H6Cl2O4S |
| Molecular Weight | 269.1018 |
| SMILES | S(=O)(=O)(Cl)c1c(C(=O)OC)cccc1Cl |
| Synonyms | methyl 3-chloro-2-(chlorosulfonyl)benzoate,
99943-42-7,
SCHEMBL7033458,
ZINC146582755,
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| Complexity | 335 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 267.936g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 269.092g/mol |
| Monoisotopic Mass | 267.936g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 68.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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