≥95% 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 | CS(=O)(=O)C1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O |
|---|---|
| IUPAC Name | 5-methylsulfonyl-2-nitrobenzoic acid |
| InChIKey | FXWQIUPBICXSAU-UHFFFAOYSA-N |
| INCHI | 1S/C8H7NO6S/c1-16(14,15)5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) |
| Isomeric SMILES | CS(=O)(=O)C1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O |
| Molecular Weight | 245.2 |
| Reaxy-Rn | 19659584 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19659584&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 | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzoic acids and derivatives |
| Alternative Parents | Benzenesulfonyl compounds Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Sulfones Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organic salts Organonitrogen compounds Organooxygen compounds Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - Benzoic acid - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Benzoyl - Sulfone - Sulfonyl - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 245.210 g/mol |
|---|---|
| XLogP3 | 0.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 244.999 Da |
| Monoisotopic Mass | 244.999 Da |
| Topological Polar Surface Area | 126.000 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 392.000 |
| 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 |
