p-Toluenesulfonyl isocyanate - ≥96% , CAS No.4083-64-1

CAS: 4083-64-1 Cat. No.: T106377 Molecular Weight: 197.21 Beilstein Registry Number: 391287 EC Number: 223-810-8 PubChem CID: 77703

GRADE & PURITY ≥96%

Synonyms

PTSI | p-Methylphenylsulfonyl isocyanate | TsNCO | Q27279783 | Benzenesulfonyl isocyanate, 4-methyl- | E76074 | DTXSID1027558 | Moxipraquina | EINECS 223-810-8 | P-METHYLBENZENESULFONYL ISOCYANATE | p-Toluenesulfonyl isocyanate, 96% | 21HN3N72PV | Amicarb

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

p-Toluenesulfonyl isocyanate undergoes palladium-catalyzed bis-allylation reaction with allylstannanes and allyl chlorides.

Specifications

Synonyms

PTSI | p-Methylphenylsulfonyl isocyanate | TsNCO | Q27279783 | Benzenesulfonyl isocyanate, 4-methyl- | E76074 | DTXSID1027558 | Moxipraquina | EINECS 223-810-8 | P-METHYLBENZENESULFONYL ISOCYANATE | p-Toluenesulfonyl isocyanate, 96% | 21HN3N72PV | Amicarb

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504755204
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755204
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N=C=O
• IUPAC Name: 4-methyl-N-(oxomethylidene)benzenesulfonamide
• InChIKey: VLJQDHDVZJXNQL-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N=C=O
• WGK Germany: 1
• RTECS: DB9032000
• PubChem CID: 77703
• UN Number: 2206
• Molecular Weight: 197.21
• Beilstein: 391287
• Reaxy-Rn: 391287

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds Sulfonyl isocyanates Organosulfonic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Sulfonyl isocyanate - Toluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Reacts with water.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.534
• Flash Point(°F): 293 °F
• Flash Point(°C): 110℃
• Boil Point(°C): 144°C
• Melt Point(°C): 5°C
• Molecular Weight: 197.210 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 197.015 Da
• Monoisotopic Mass: 197.015 Da
• Topological Polar Surface Area: 72.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 303.000
• 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

References

1. Xinran Cui, Yongbin Wang, Yan Zhan, Xiaoyan Chen.  (2025)  Development and validation of an LC-MS/MS method with precolumn derivatization for the determination of dimethoxyethyl phthalate metabolites ethylene glycol methyl ether and methoxyacetic acid in rat plasma.  JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,      [PMID:40179615] [10.1016/j.jpba.2025.116847]

2. Xing Chen, Chenyang Hu, Huidi Xu, Rui Qu, Xiaohong Hu, Jie Yang, Xiaofeng Song.  (2022)  Synthesized polyurethane from p-toluenesulfonyl isocyanate and epichlorohydrin via salen catalysis.  POLYMERS FOR ADVANCED TECHNOLOGIES,  33  (6): (1892-1897).  [PMID:] [10.1002/pat.5646]