for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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.
| Canonical Smiles | C1C(CC2=C1C=CC=C2OC3=CC(=CC=C3)OS(=O)(=O)CCCC(F)(F)F)CO |
|---|---|
| IUPAC Name | [3-[[(2R)-2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate |
| InChIKey | XJURALZPEJKKOV-CQSZACIVSA-N |
| INCHI | 1S/C20H21F3O5S/c21-20(22,23)8-3-9-29(25,26)28-17-6-2-5-16(12-17)27-19-7-1-4-15-10-14(13-24)11-18(15)19/h1-2,4-7,12,14,24H,3,8-11,13H2/t14-/m1/s1 |
| Isomeric SMILES | C1[C@H](CC2=C1C=CC=C2OC3=CC(=CC=C3)OS(=O)(=O)CCCC(F)(F)F)CO |
| Alternate CAS | 212188-60-8 |
| PubChem CID | 9845561 |
| MeSH Entry Terms | 3-(2-hydroxymethylindanyl-4-oxy)phenyl-4,4,4-trifluoro-1-sulfonate;BAY 38-7271;BAY-38-7271;KN38-7271 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diarylethers |
| Alternative Parents | Indanes Phenoxy compounds Phenol ethers Sulfonic acid esters Organosulfonic acid esters Sulfonyls Primary alcohols Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Diaryl ether - Indane - Phenoxy compound - Phenol ether - Benzenoid - Organosulfonic acid ester - Monocyclic benzene moiety - Sulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfur compound - Organofluoride - Organohalogen compound - Organic oxide - Alcohol - Hydrocarbon derivative - Alkyl fluoride - Primary alcohol - Alkyl halide - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. |
| External Descriptors | Not available |
| Molecular Weight | 430.400 g/mol |
|---|---|
| XLogP3 | 4.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 8 |
| Exact Mass | 430.106 Da |
| Monoisotopic Mass | 430.106 Da |
| Topological Polar Surface Area | 81.200 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 619.000 |
| 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 |
