| CAS Number | 158608-01-6 |
| Catalog Number | AG01A8ID |
| Chemical Name | 4-Bromo-3-methanesulfonylbenzoic acid |
| IUPAC Name | 4-bromo-3-methylsulfonylbenzoic acid |
| InChI | InChI=1S/C8H7BrO4S/c1-14(12,13)7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11) |
| InChI Key | LVVHVWLMNKOUFR-UHFFFAOYSA-N |
| MDL Number | MFCD11179997 |
| Molecular Formula | C8H7BrO4S |
| Molecular Weight | 279.1078 |
| SMILES | CS(C1=C(Br)C=CC(C(O)=O)=C1)(=O)=O |
| Synonyms | 4-bromo-3-methanesulfonylbenzoic acid,
158608-01-6,
AC1Q4GFV,
SCHEMBL8246019,
ZINC36894128,
AKOS008122284,
MCULE-1271449186,
NE17812,
EN300-61683,
Z1222331434,
|
| Complexity | 319 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 277.925g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 279.104g/mol |
| Monoisotopic Mass | 277.925g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number