| Canonical Smiles | B(C1=C(C=CC(=C1)S(=O)(=O)N2CCOCC2)C)(O)O |
|---|---|
| IUPAC Name | (2-methyl-5-morpholin-4-ylsulfonylphenyl)boronic acid |
| InChIKey | IGDNJOSXZREONA-UHFFFAOYSA-N |
| INCHI | 1S/C11H16BNO5S/c1-9-2-3-10(8-11(9)12(14)15)19(16,17)13-4-6-18-7-5-13/h2-3,8,14-15H,4-7H2,1H3 |
| Isomeric SMILES | B(C1=C(C=CC(=C1)S(=O)(=O)N2CCOCC2)C)(O)O |
| Molecular Weight | 285.1 |
| Reaxy-Rn | 19471136 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19471136&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 Benzenesulfonyl compounds Organosulfonamides Morpholines Sulfonyls Boronic acids Oxacyclic compounds Organic metalloid salts Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Morpholine - Oxazinane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Boronic acid derivative - Boronic acid - Organoheterocyclic compound - Oxacycle - Azacycle - Organic metalloid salt - Dialkyl ether - Ether - Hydrocarbon derivative - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic 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 | 285.130 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 285.084 Da |
| Monoisotopic Mass | 285.084 Da |
| Topological Polar Surface Area | 95.500 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 390.000 |
| 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 |
