≥97% 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.
| Pubchem Sid | 504755525 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504755525 |
| Canonical Smiles | CC1=C(C=C(C=C1)S(=O)(=O)N)[N+](=O)[O-] |
| IUPAC Name | 4-methyl-3-nitrobenzenesulfonamide |
| InChIKey | HVCWTENLJRUJPU-UHFFFAOYSA-N |
| INCHI | 1S/C7H8N2O4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3,(H2,8,12,13) |
| Isomeric SMILES | CC1=C(C=C(C=C1)S(=O)(=O)N)[N+](=O)[O-] |
| WGK Germany | 3 |
| Molecular Weight | 216.2 |
| Reaxy-Rn | 2847746 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2847746&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 | Benzene and substituted derivatives |
| Subclass | Toluenes |
| Intermediate Tree Nodes | Tosyl compounds |
| Direct Parent | P-toluenesulfonamides |
| Alternative Parents | Benzenesulfonamides Nitrotoluenes Nitrobenzenes Benzenesulfonyl compounds Nitroaromatic compounds Organosulfonamides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | P-toluenesulfonamide - Benzenesulfonamide - Nitrobenzene - Benzenesulfonyl group - Nitrotoluene - Nitroaromatic compound - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group. |
| External Descriptors | Not available |
| Melt Point(°C) | 141-145 °C |
|---|---|
| Molecular Weight | 216.220 g/mol |
| XLogP3 | 1.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 216.02 Da |
| Monoisotopic Mass | 216.02 Da |
| Topological Polar Surface Area | 114.000 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 316.000 |
| 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 |
E2621187