≥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 | C1=CC(=CC=C1N=C=O)S(=O)(=O)Cl |
|---|---|
| IUPAC Name | 4-isocyanatobenzenesulfonyl chloride |
| InChIKey | PUXGCFRABSKGED-UHFFFAOYSA-N |
| INCHI | 1S/C7H4ClNO3S/c8-13(11,12)7-3-1-6(2-4-7)9-5-10/h1-4H |
| Isomeric SMILES | C1=CC(=CC=C1N=C=O)S(=O)(=O)Cl |
| WGK Germany | 3 |
| Molecular Weight | 217.63 |
| Reaxy-Rn | 2725428 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2725428&ln= |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonyl compounds |
| Intermediate Tree Nodes | Benzenesulfonyl halides |
| Direct Parent | Benzenesulfonyl chlorides |
| Alternative Parents | Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzenesulfonyl chloride - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - 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 |
| Boil Point(°C) | 130° C (lit.) at 1 mmHg |
|---|---|
| Melt Point(°C) | 55-58° C (lit.) |
| Molecular Weight | 217.630 g/mol |
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 216.96 Da |
| Monoisotopic Mass | 216.96 Da |
| Topological Polar Surface Area | 72.000 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 307.000 |
| 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 |
