0.04% 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 3 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Cl)C4=CC(=C(C=C4)O)Cl |
|---|---|
| IUPAC Name | 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol |
| InChIKey | WWAABJGNHFGXSJ-UHFFFAOYSA-N |
| INCHI | 1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H |
| Isomeric SMILES | C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Cl)C4=CC(=C(C=C4)O)Cl |
| WGK Germany | 3 |
| Molecular Weight | 423.27 |
| Beilstein | 354053 |
| Reaxy-Rn | 354053 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=354053&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 | Benzofurans |
| Subclass | Benzofuranones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzofuranones |
| Alternative Parents | Phthalides Benzoxathioles O-chlorophenols Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Aryl chlorides Oxacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzofuranone - Phthalide - Benzoxathiole - 2-halophenol - 2-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. |
| External Descriptors | Not available |
| Melt Point(°C) | 261-262°C |
|---|---|
| Molecular Weight | 423.300 g/mol |
| XLogP3 | 4.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 421.978 Da |
| Monoisotopic Mass | 421.978 Da |
| Topological Polar Surface Area | 92.200 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 625.000 |
| 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. Li Fang, Hu Yuting, Li Zimu, Liu Jiachang, Guo Lei, He Jianbo. (2019) Three-dimensional microfluidic paper-based device for multiplexed colorimetric detection of six metal ions combined with use of a smartphone. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 411 (24): (6497-6508). [PMID:31350590] [10.1007/s00216-019-02032-5] |
| 2. Yixuan Pan, Maohua Yang, Mei Zhang, Mingyan Jia. (2019) Rapid discrimination of commercial American ginseng and Asian ginseng according to diols composition using a colorimetric sensor array. SENSORS AND ACTUATORS B-CHEMICAL, [PMID:] [10.1016/j.snb.2019.05.029] |
| 3. Xin Zhang, Dapeng Li, Ke Jiang, Chao Zeng, Mi He, Xiancheng Ma, Chongshan Yang, Ling Li, Tao Wen. (2026) MOF-enhanced colorimetric sensor array for early detection of citrus infestation by Bactrocera dorsalis. POSTHARVEST BIOLOGY AND TECHNOLOGY, [PMID:] [10.1016/j.postharvbio.2026.114242] |
