Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥98%(HPLC) Moligand™ 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 | CN1CCC(C1)OC2=C(C=CC(=C2)NS(=O)(=O)C3=C(C=C(C(=C3)OC)OC)Br)C(F)(F)F |
|---|---|
| IUPAC Name | 2-bromo-4,5-dimethoxy-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide |
| InChIKey | BPOWQJYAMDEAFF-CYBMUJFWSA-N |
| INCHI | 1S/C20H22BrF3N2O5S/c1-26-7-6-13(11-26)31-16-8-12(4-5-14(16)20(22,23)24)25-32(27,28)19-10-18(30-3)17(29-2)9-15(19)21/h4-5,8-10,13,25H,6-7,11H2,1-3H3/t13-/m1/s1 |
| Isómeros SMILES | CN1CC[C@H](C1)OC2=C(C=CC(=C2)NS(=O)(=O)C3=C(C=C(C(=C3)OC)OC)Br)C(F)(F)F |
| PubChem CID | 21023902 |
| Peso molecular | 539.36 |
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 | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Sulfanilides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfanilides |
| Alternative Parents | Trifluoromethylbenzenes Benzenesulfonamides Dimethoxybenzenes Benzenesulfonyl compounds Phenoxy compounds Anisoles Alkyl aryl ethers Bromobenzenes Organosulfonamides Aryl bromides N-alkylpyrrolidines Aminosulfonyl compounds Trialkylamines Azacyclic compounds Organobromides Organofluorides Alkyl fluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzenesulfonamide - Sulfanilide - Dimethoxybenzene - O-dimethoxybenzene - Trifluoromethylbenzene - Benzenesulfonyl group - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - N-alkylpyrrolidine - Aryl bromide - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Ether - Organic oxide - Organobromide - Organohalogen compound - Organic oxygen compound - Organofluoride - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Alkyl fluoride - Alkyl halide - Amine - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. |
| External Descriptors | Not available |
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| Solubilidad | Solvent:DMSO, Max Conc. mg/mL: 53.94, Max Conc. mM: 100 |
|---|---|
| Peso molecular | 539.400 g/mol |
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 7 |
| Exact Mass | 538.038 Da |
| Monoisotopic Mass | 538.038 Da |
| Topological Polar Surface Area | 85.500 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 723.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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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