Determine the necessary mass, volume, or concentration for preparing a solution.
5 mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)F)OCOC(=O)C)F)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C |
|---|---|
| IUPAC Name | acetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-difluoro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-methylanilino]acetate |
| InChIKey | QOMNQGZXFYNBNG-UHFFFAOYSA-N |
| INCHI | 1S/C51H50F2N2O23/c1-28-7-9-39(54(19-47(62)74-24-69-30(3)57)20-48(63)75-25-70-31(4)58)45(13-28)66-11-12-67-46-14-34(8-10-40(46)55(21-49(64)76-26-71-32(5)59)22-50(65)77-27-72-33(6)60)51-35-15-37(52)41(61)17-42(35)78-43-18-44(38(53)16-36(43)51)73-23-68-29(2)56/h7-10,13-18H,11-12,19-27H2,1-6H3 |
| Isomeric SMILES | CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)F)OCOC(=O)C)F)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C |
| Molecular Weight | 1096.94 |
| Reaxy-Rn | 24143884 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24143884&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 |
| Class | Benzopyrans |
| Subclass | 1-benzopyrans |
| Intermediate Tree Nodes | Dibenzopyrans |
| Direct Parent | Xanthenes |
| Alternative Parents | Alpha amino acid esters Aminophenyl ethers Phenoxy compounds Aminotoluenes Dialkylarylamines Aniline and substituted anilines Acylals Alkyl aryl ethers Aryl fluorides Heteroaromatic compounds Cyclic ketones Oxacyclic compounds Acetals Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthene - Alpha-amino acid ester - Alpha-amino acid or derivatives - Aminophenyl ether - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Alkyl aryl ether - Toluene - Acylal - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Cyclic ketone - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Oxacycle - Acetal - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. |
| External Descriptors | Not available |
| Molecular Weight | 1096.900 g/mol |
|---|---|
| XLogP3 | 5.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 27 |
| Rotatable Bond Count | 36 |
| Exact Mass | 1096.28 Da |
| Monoisotopic Mass | 1096.28 Da |
| Topological Polar Surface Area | 297.000 Ų |
| Heavy Atom Count | 78 |
| Formal Charge | 0 |
| Complexity | 2220.000 |
| 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 |
| 1. Chen Yu, Zhang Yingai, Zhang Yuting, lv Shuguo, Zhang Xu, Mohsen Mohamed, Zhu Xiaoshan, Yin Kai, Zhou Hailong. (2026) Polystyrene nanoplastics and benzo(a)pyrene synergistically induce lung fibrosis and inflammation via relaxin signalling in mice. Communications Biology, [PMID:] [10.1038/s42003-026-09872-9] |