| CAS Number | 89938-64-7 |
| Catalog Number | AG01ADR2 |
| Chemical Name | 4-(chlorosulfonyl)-2-methylbenzoic acid |
| IUPAC Name | 4-chlorosulfonyl-2-methylbenzoic acid |
| InChI | InChI=1S/C8H7ClO4S/c1-5-4-6(14(9,12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11) |
| InChI Key | LJYWJTOQXXHMCZ-UHFFFAOYSA-N |
| MDL Number | MFCD19200695 |
| Molecular Formula | C8H7ClO4S |
| Molecular Weight | 234.6568 |
| SMILES | CC1=C(C(O)=O)C=CC(S(Cl)(=O)=O)=C1 |
| Synonyms | 4-(chlorosulfonyl)-2-methylbenzoic acid,
89938-64-7,
SCHEMBL1279551,
AKOS006333981,
ZINC104537819,
|
| Complexity | 319 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 233.975g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.65g/mol |
| Monoisotopic Mass | 233.975g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
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Certificate of Analysis
Lot Number