| CAS Number | 90048-72-9 |
| Catalog Number | AG01A2PT |
| Chemical Name | 2-chloro-5-(chlorosulfonyl)-3-methylbenzoic acid |
| IUPAC Name | 2-chloro-5-chlorosulfonyl-3-methylbenzoic acid |
| InChI | InChI=1S/C8H6Cl2O4S/c1-4-2-5(15(10,13)14)3-6(7(4)9)8(11)12/h2-3H,1H3,(H,11,12) |
| InChI Key | GMMIWQVVPGTYHB-UHFFFAOYSA-N |
| MDL Number | MFCD22628365 |
| Molecular Formula | C8H6Cl2O4S |
| Molecular Weight | 269.1018 |
| SMILES | CC1=C(Cl)C(C(O)=O)=CC(S(Cl)(=O)=O)=C1 |
| Synonyms | 2-chloro-5-(chlorosulfonyl)-3-methylbenzoic acid,
90048-72-9,
ZINC100463189,
NE17008,
|
| Complexity | 348 |
| 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 | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 269.092g/mol |
| Monoisotopic Mass | 267.936g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number