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analytical standard Analytical standard for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Sonrisas canónicas | CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br |
|---|---|
| IUPAC Name | 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide |
| InChIKey | BREATYVWRHIPIY-UHFFFAOYSA-N |
| INCHI | 1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 |
| Isómeros SMILES | CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br |
| WGK Alemania | 3 |
| Peso molecular | 466.31 |
| Beilstein | 11328670 |
| Reaxy-Rn | 11328670 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11328670&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Indoles and derivatives |
| Subclass | Indoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indoles |
| Alternative Parents | Substituted pyrroles Benzenoids Aryl fluorides Aryl bromides Triazoles Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indole - Aryl bromide - Aryl fluoride - Aryl halide - Benzenoid - Substituted pyrrole - Azole - Heteroaromatic compound - Pyrrole - 1,2,4-triazole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organosulfur compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. |
| External Descriptors | Amide fungicides |
| Peso molecular | 466.300 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 4 |
| Exact Mass | 464.958 Da |
| Monoisotopic Mass | 464.958 Da |
| Topological Polar Surface Area | 124.000 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 741.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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