| CAS Number | 29872-68-2 |
| Catalog Number | AG019CGP(AGN-PC-0AA0O9) |
| Chemical Name | 3-Chloro-4-(chlorosulfonyl)benzoic acid |
| IUPAC Name | 3-chloro-4-chlorosulfonylbenzoic acid |
| InChI | InChI=1S/C7H4Cl2O4S/c8-5-3-4(7(10)11)1-2-6(5)14(9,12)13/h1-3H,(H,10,11) |
| InChI Key | XHFNLMKGUSRXQF-UHFFFAOYSA-N |
| MDL Number | MFCD06208190 |
| Molecular Formula | C7H4Cl2O4S |
| Molecular Weight | 255.0753 |
| SMILES | C1=CC(=C(C=C1C(=O)O)Cl)S(=O)(=O)Cl |
| Synonyms | 3-chloro-4-(chlorosulfonyl)benzoic acid,
29872-68-2,
SCHEMBL3158500,
XHFNLMKGUSRXQF-UHFFFAOYSA-N,
AKOS016016466,
ZINC100649099,
3-Chloro-4-chlorosulfonyl-benzoic acid,
NE13112,
4-(chlorosulfonyl)-3-chlorobenzoic acid,
FT-0727015,
EN300-92217,
3-Chloro-4-(chlorosulfonyl)benzoic acid, AldrichCPR,
Z2068823099,
|
| Complexity | 321 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.921g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 255.065g/mol |
| Monoisotopic Mass | 253.921g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number