≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | CC1=CC=C(C=C1)S(=O)(=O)N2CC(OC3=CC=CC=C32)C(=O)O |
|---|---|
| IUPAC Name | 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid |
| InChIKey | JJRMIGUHWKZLMH-UHFFFAOYSA-N |
| INCHI | 1S/C16H15NO5S/c1-11-6-8-12(9-7-11)23(20,21)17-10-15(16(18)19)22-14-5-3-2-4-13(14)17/h2-9,15H,10H2,1H3,(H,18,19) |
| Isomeric SMILES | CC1=CC=C(C=C1)S(=O)(=O)N2CC(OC3=CC=CC=C32)C(=O)O |
| Alternate CAS | 35017-55-1 |
| PubChem CID | 5296502 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Toluenes |
| Intermediate Tree Nodes | Tosyl compounds - P-toluenesulfonamides |
| Direct Parent | N,N-disubstituted p-toluenesulfonamides |
| Alternative Parents | Benzenesulfonamides Benzomorpholines Benzoxazines Benzenesulfonyl compounds Alkyl aryl ethers Organosulfonamides Sulfonyls Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Benzomorpholine - Benzoxazine - Benzenesulfonyl group - Alkyl aryl ether - Oxazinane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted. |
| External Descriptors | Not available |
| Molecular Weight | 333.400 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 333.067 Da |
| Monoisotopic Mass | 333.067 Da |
| Topological Polar Surface Area | 92.300 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 535.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![3,4-Dihydro-4-[(4-methylphenyl)sulfonyl]-2H-1,4-benzoxazine-2-carboxylic acid - ≥97% CAS No(35017-55-1) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/D/1/D1053312.jpg)