| CAS Number | 168969-13-9 |
| Catalog Number | AG019WES |
| Chemical Name | Methyl 4-bromo-3-(chlorosulfonyl)benzoate |
| IUPAC Name | methyl 4-bromo-3-chlorosulfonylbenzoate |
| InChI | InChI=1S/C8H6BrClO4S/c1-14-8(11)5-2-3-6(9)7(4-5)15(10,12)13/h2-4H,1H3 |
| InChI Key | ZGWQJOHDTZYTQW-UHFFFAOYSA-N |
| MDL Number | MFCD12169456 |
| Molecular Formula | C8H6BrClO4S |
| Molecular Weight | 313.5528 |
| SMILES | BrC1=C(C=C(C(=O)OC)C=C1)S(=O)(=O)Cl |
| Synonyms | methyl 4-bromo-3-(chlorosulfonyl)benzoate,
168969-13-9,
methyl 4-bromo-3-chlorosulfonyl-benzoate,
AC1Q42VQ,
SCHEMBL9084678,
CTK6I9787,
ZGWQJOHDTZYTQW-UHFFFAOYSA-N,
ZINC100252036,
NE15447,
EN300-51711,
|
| Complexity | 337 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 311.886g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 313.546g/mol |
| Monoisotopic Mass | 311.886g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 68.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number