| CAS Number | 1094428-68-8 |
| Catalog Number | AG01A8D2 |
| Chemical Name | 5-Bromo-2-fluoro-3-methanesulfonylbenzoic acid |
| IUPAC Name | 5-bromo-2-fluoro-3-methylsulfonylbenzoic acid |
| InChI | InChI=1S/C8H6BrFO4S/c1-15(13,14)6-3-4(9)2-5(7(6)10)8(11)12/h2-3H,1H3,(H,11,12) |
| InChI Key | UBYCMRWQULJWHZ-UHFFFAOYSA-N |
| MDL Number | MFCD11179760 |
| Molecular Formula | C8H6BrFO4S |
| Molecular Weight | 297.0982 |
| SMILES | CS(C1=C(F)C(C(O)=O)=CC(Br)=C1)(=O)=O |
| Synonyms | 5-bromo-2-fluoro-3-methanesulfonylbenzoic acid,
1094428-68-8,
AC1Q4GG6,
ZINC36893676,
AKOS008122210,
MCULE-2243747496,
NE37269,
EN300-61350,
Z1222331845,
|
| Complexity | 350 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 295.915g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 297.094g/mol |
| Monoisotopic Mass | 295.915g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number