| CAS Number | 874830-93-0 |
| Catalog Number | AG01A8SS |
| Chemical Name | Methyl 3-chloro-4-(chlorosulfonyl)benzoate |
| IUPAC Name | methyl 3-chloro-4-chlorosulfonylbenzoate |
| InChI | InChI=1S/C8H6Cl2O4S/c1-14-8(11)5-2-3-7(6(9)4-5)15(10,12)13/h2-4H,1H3 |
| InChI Key | WNVARFWSYISQGK-UHFFFAOYSA-N |
| MDL Number | MFCD06637330 |
| Molecular Formula | C8H6Cl2O4S |
| Molecular Weight | 269.1018 |
| SMILES | COC(C1=CC(Cl)=C(S(Cl)(=O)=O)C=C1)=O |
| Synonyms | methyl 3-chloro-4-(chlorosulfonyl)benzoate,
874830-93-0,
SCHEMBL3164592,
Benzoic acid, 3-chloro-4-(chlorosulfonyl)-, methyl ester,
WNVARFWSYISQGK-UHFFFAOYSA-N,
AC1Q4306,
ZINC100611745,
NE13291,
EN300-62464,
|
| 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 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number