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 | COC(=O)C1=C(SC2=C1CCCCC2)NC(=O)C3=C(C(=C(C(=C3F)F)F)F)F |
|---|---|
| IUPAC Name | methyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| InChIKey | AVRWEULSKHQETA-UHFFFAOYSA-N |
| INCHI | 1S/C18H14F5NO3S/c1-27-18(26)9-7-5-3-2-4-6-8(7)28-17(9)24-16(25)10-11(19)13(21)15(23)14(22)12(10)20/h2-6H2,1H3,(H,24,25) |
| Isomeric SMILES | COC(=O)C1=C(SC2=C1CCCCC2)NC(=O)C3=C(C(=C(C(=C3F)F)F)F)F |
| WGK Germany | 3 |
| PubChem CID | 1740847 |
| Molecular Weight | 419.37 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Cycloheptathiophenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cycloheptathiophenes |
| Alternative Parents | 2-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzamides Thiophene carboxylic acids and derivatives Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Vinylogous amides Methyl esters Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Cycloheptathiophene - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Thiophene carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Benzenoid - Methyl ester - Vinylogous amide - Heteroaromatic compound - Thiophene - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as cycloheptathiophenes. These are polycyclic compounds containing a thiophene ring fused to a 7 member carbocyclic moiety. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. |
| External Descriptors | Not available |
| Molecular Weight | 419.400 g/mol |
|---|---|
| XLogP3 | 5.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 4 |
| Exact Mass | 419.061 Da |
| Monoisotopic Mass | 419.061 Da |
| Topological Polar Surface Area | 83.600 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 584.000 |
| 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 |
![Methyl 2-(perfluorobenzamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate - CAS No(420089-51-6) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/M/1/M1338522.jpg)