≥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 | COC1=CC2=C(C=C1)C=C(C(=O)O2)S(=O)(=O)N3CCC4=CC=CC=C4C3 |
|---|---|
| IUPAC Name | 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-7-methoxychromen-2-one |
| InChIKey | BXRIPCIQWUHSFS-UHFFFAOYSA-N |
| INCHI | 1S/C19H17NO5S/c1-24-16-7-6-14-10-18(19(21)25-17(14)11-16)26(22,23)20-9-8-13-4-2-3-5-15(13)12-20/h2-7,10-11H,8-9,12H2,1H3 |
| Isomeric SMILES | COC1=CC2=C(C=C1)C=C(C(=O)O2)S(=O)(=O)N3CCC4=CC=CC=C4C3 |
| PubChem CID | 20931229 |
| Molecular Weight | 371.42 |
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 | Phenylpropanoids and polyketides |
| Class | Coumarins and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Coumarins and derivatives |
| Alternative Parents | Tetrahydroisoquinolines 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Organosulfonamides Sulfonyls Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Coumarin - Benzopyran - 1-benzopyran - Tetrahydroisoquinoline - Anisole - Phenol ether - Alkyl aryl ether - Pyranone - Benzenoid - Organosulfonic acid amide - Pyran - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Lactone - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
| External Descriptors | Not available |
| Molecular Weight | 371.400 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 371.083 Da |
| Monoisotopic Mass | 371.083 Da |
| Topological Polar Surface Area | 81.300 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 683.000 |
| 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 |
