| Canonical Smiles | COC1=C(C=C(C=C1)S(=O)(=O)C)S(=O)(=O)Cl |
|---|---|
| IUPAC Name | 2-methoxy-5-methylsulfonylbenzenesulfonyl chloride |
| InChIKey | YTXALTVDBABPNL-UHFFFAOYSA-N |
| INCHI | 1S/C8H9ClO5S2/c1-14-7-4-3-6(15(2,10)11)5-8(7)16(9,12)13/h3-5H,1-2H3 |
| Isomeric SMILES | COC1=C(C=C(C=C1)S(=O)(=O)C)S(=O)(=O)Cl |
| PubChem CID | 43151386 |
| Molecular Weight | 284.73 |
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 | Benzenesulfonyl compounds |
| Intermediate Tree Nodes | Benzenesulfonyl halides |
| Direct Parent | Benzenesulfonyl chlorides |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Sulfonyl chlorides Sulfones Organosulfonic acids and derivatives Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzenesulfonyl chloride - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Sulfone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Ether - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom. |
| External Descriptors | Not available |
| Molecular Weight | 284.700 g/mol |
|---|---|
| XLogP3 | 0.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 283.958 Da |
| Monoisotopic Mass | 283.958 Da |
| Topological Polar Surface Area | 94.300 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 430.000 |
| 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 |
