| CAS Number | 1521854-24-9 |
| Catalog Number | AG01C3J0 |
| Chemical Name | 3-(3-Bromobenzenesulfonyl)propanoic acid |
| IUPAC Name | 3-(3-bromophenyl)sulfonylpropanoic acid |
| InChI | InChI=1S/C9H9BrO4S/c10-7-2-1-3-8(6-7)15(13,14)5-4-9(11)12/h1-3,6H,4-5H2,(H,11,12) |
| InChI Key | RSIPNHYNPKIZHA-UHFFFAOYSA-N |
| MDL Number | MFCD17225276 |
| Molecular Formula | C9H9BrO4S |
| Molecular Weight | 293.1344 |
| SMILES | OC(CCS(C1=CC(Br)=CC=C1)(=O)=O)=O |
| Synonyms | 3-(3-bromobenzenesulfonyl)propanoic acid,
1521854-24-9,
ZINC55306446,
AKOS012098818,
|
| Complexity | 320 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 291.94g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 293.131g/mol |
| Monoisotopic Mass | 291.94g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number