≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| Canonical Smiles | CC(C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)NC3=C(C=CC(=C3)COC(=O)C(C)(C)C)[N+](=O)[O-])C(=O)OC |
|---|---|
| IUPAC Name | methyl 5-[5-(2,2-dimethylpropanoyloxymethyl)-2-nitroanilino]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate |
| InChIKey | HHSSESJKGVKCQD-OAHLLOKOSA-N |
| INCHI | 1S/C27H27F3N2O7S/c1-15(17-8-6-7-9-18(17)27(28,29)30)39-21-13-22(40-23(21)24(33)37-5)31-19-12-16(10-11-20(19)32(35)36)14-38-25(34)26(2,3)4/h6-13,15,31H,14H2,1-5H3/t15-/m1/s1 |
| Isomeric SMILES | C[C@H](C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)NC3=C(C=CC(=C3)COC(=O)C(C)(C)C)[N+](=O)[O-])C(=O)OC |
| PubChem CID | 57848947 |
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 |
| Class | Benzene and substituted derivatives |
| Subclass | Benzyloxycarbonyls |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyloxycarbonyls |
| Alternative Parents | Trifluoromethylbenzenes Nitrobenzenes Thiophene carboxylic acids and derivatives 2,3,5-trisubstituted thiophenes Aniline and substituted anilines Nitroaromatic compounds Alkyl aryl ethers N-arylated-2-aminothiophenes Methyl esters Heteroaromatic compounds Amino acids and derivatives Secondary amines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Alkyl fluorides Organic zwitterions Organofluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzyloxycarbonyl - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Aniline or substituted anilines - N-arylated-2-aminothiophene - Alkyl aryl ether - 2-aminothiophene - Heteroaromatic compound - Thiophene - Methyl ester - Organic nitro compound - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Organohalogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Alkyl fluoride - Organic oxide - Organic zwitterion - Alkyl halide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
| External Descriptors | Not available |
| Molecular Weight | 580.600 g/mol |
|---|---|
| XLogP3 | 7.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 11 |
| Exact Mass | 580.149 Da |
| Monoisotopic Mass | 580.149 Da |
| Topological Polar Surface Area | 148.000 Ų |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Complexity | 895.000 |
| 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 |
