| Canonical Smiles | COC1=CC(=C(C=C1S(=O)(=O)Cl)Br)OC |
|---|---|
| IUPAC Name | 5-bromo-2,4-dimethoxybenzenesulfonyl chloride |
| InChIKey | AHQXIQGOFUWTAS-UHFFFAOYSA-N |
| INCHI | 1S/C8H8BrClO4S/c1-13-6-4-7(14-2)8(3-5(6)9)15(10,11)12/h3-4H,1-2H3 |
| Molecular Weight | 315.57 |
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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 | Dimethoxybenzenes Phenoxy compounds Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzenesulfonyl chloride - M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Organohalogen compound - Organic oxide - Organobromide - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen 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 | 315.570 g/mol |
|---|---|
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 313.902 Da |
| Monoisotopic Mass | 313.902 Da |
| Topological Polar Surface Area | 61.000 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 302.000 |
| 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 |
