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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O |
|---|---|
| IUPAC Name | 3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-one |
| InChIKey | ZOMSMJKLGFBRBS-QXMYYZBZSA-N |
| INCHI | 1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3/i1D3,2D3,7D |
| Isomeric SMILES | [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])N1C(=O)C2=CC=CC=C2NS1(=O)=O |
| Molecular Weight | 247.32 |
| Reaxy-Rn | 530220 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=530220&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 | Benzenoids |
| Class | Not available |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenoids |
| Alternative Parents | Vinylogous amides Organic sulfuric acids and derivatives Carboxylic acids and derivatives Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzenoid - Vinylogous amide - Organic sulfuric acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings. |
| External Descriptors | Not available |
| Melt Point(°C) | 131-134° C |
|---|---|
| Molecular Weight | 247.320 g/mol |
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 247.101 Da |
| Monoisotopic Mass | 247.101 Da |
| Topological Polar Surface Area | 74.900 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 385.000 |
| Isotope Atom Count | 7 |
| 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 |
