Determine the necessary mass, volume, or concentration for preparing a solution.
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ph.Eur., ACS, indicator ACS,Indicator,Ph.Eur. 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 61 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Sonrisas canónicas | CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C |
|---|---|
| IUPAC Name | 2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol |
| InChIKey | NUHCTOLBWMJMLX-UHFFFAOYSA-N |
| INCHI | 1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3 |
| Isómeros SMILES | CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C |
| WGK Alemania | 3 |
| RTECS | SJ7450000 |
| Peso molecular | 624.38 |
| Beilstein | 373934 |
| Reaxy-Rn | 373934 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=373934&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Benzofurans |
| Subclass | Benzofuranones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzofuranones |
| Alternative Parents | Aromatic monoterpenoids Phthalides Bicyclic monoterpenoids Phenylpropanes Benzoxathioles Cumenes Meta cresols O-bromophenols Toluenes Bromobenzenes Aryl bromides Organosulfonic acid esters Oxacyclic compounds Hydrocarbon derivatives Organooxygen compounds Organobromides Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | P-cymene - Aromatic monoterpenoid - Benzofuranone - Bicyclic monoterpenoid - Monoterpenoid - Phthalide - Benzoxathiole - Cumene - Phenylpropane - 2-halophenol - M-cresol - 2-bromophenol - Phenol - Bromobenzene - Toluene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Oxacycle - Organobromide - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. |
| External Descriptors | organobromine compound - polyphenol - arenesulfonate ester - 2,1-benzoxathiole - sultone |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Fecha | Articulo |
|---|---|---|---|
| Certificate of Analysis | Feb 05, 2024 | B433768 | |
| Certificate of Analysis | Feb 05, 2024 | B433768 | |
| Certificate of Analysis | Feb 05, 2024 | B433768 | |
| Certificate of Analysis | Feb 05, 2024 | B433768 |
| Punto de fusión (°C) | 200-202°C |
|---|---|
| Peso molecular | 624.400 g/mol |
| XLogP3 | 7.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 624 Da |
| Monoisotopic Mass | 622.002 Da |
| Topological Polar Surface Area | 92.200 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 818.000 |
| 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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