| CAS Number | 1331185-87-5 |
| Catalog Number | AG01DTFJ |
| Chemical Name | 1-(4-bromo-2-fluorobenzenesulfonyl)-4-ethylpiperazine |
| IUPAC Name | 1-(4-bromo-2-fluorophenyl)sulfonyl-4-ethylpiperazine |
| InChI | InChI=1S/C12H16BrFN2O2S/c1-2-15-5-7-16(8-6-15)19(17,18)12-4-3-10(13)9-11(12)14/h3-4,9H,2,5-8H2,1H3 |
| InChI Key | DEPKQOVBLYZUJK-UHFFFAOYSA-N |
| MDL Number | MFCD20037354 |
| Molecular Formula | C12H16BrFN2O2S |
| Molecular Weight | 351.2350 |
| SMILES | BrC1=CC(=C(C=C1)S(=O)(=O)N1CCN(CC1)CC)F |
| Synonyms | 1-[(4-bromo-2-fluorophenyl)sulfonyl]-4-ethylpiperazine,
ZINC68741442,
MCULE-6078862656,
AO-854/43462658,
1331185-87-5,
DEPKQOVBLYZUJK-UHFFFAOYSA-N,
|
| Complexity | 393 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 350.01g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 351.234g/mol |
| Monoisotopic Mass | 350.01g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 49A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number