4-Nitrobenzenesulfonyl Chloride - ≥98% , CAS No.98-74-8

CAS: 98-74-8 Cat. No.: N122915 Molecular Weight: 221.62 Beilstein Registry Number: 746543 EC Number: 202-697-9

GRADE & PURITY ≥98%

Synonyms

4-Nitrobenzenesulfanyl chloride | 4-Nitrobenzenesulfonyl chloride, technical grade, 90% | ZU5JD6BHB3 | AM20050025 | JXRGUPLJCCDGKG-UHFFFAOYSA- | p-Nitrobenzenesulfonylchloride | Benzenesulfonyl chloride, 4-nitro- | NSC13065 | NSC-13065 | N0144 | 4-Nitrobe

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Application

4-Nitrobenzenesulfonyl chloride was used in the synthesis of

Cu(bipy)2Cl(nbs) (1) (bipy = 2,2′-bipyridine, nbs = 4-nitrobenzenesulfonate)

hydroxylamines of sulfadiazine and sulfamethoxazole

solution phase peptide using N-nosyl-α-amino acids.

Specifications

Synonyms

4-Nitrobenzenesulfanyl chloride | 4-Nitrobenzenesulfonyl chloride, technical grade, 90% | ZU5JD6BHB3 | AM20050025 | JXRGUPLJCCDGKG-UHFFFAOYSA- | p-Nitrobenzenesulfonylchloride | Benzenesulfonyl chloride, 4-nitro- | NSC13065 | NSC-13065 | N0144 | 4-Nitrobe

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751331
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751331
• Canonical Smiles: C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)Cl
• IUPAC Name: 4-nitrobenzenesulfonyl chloride
• InChIKey: JXRGUPLJCCDGKG-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClNO4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)Cl
• WGK Germany: 3
• UN Number: 3261
• Packing Group: III
• Molecular Weight: 221.62
• Beilstein: 746543
• Reaxy-Rn: 746543
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=746543&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds
        • Level5 Benzenesulfonyl halides
          • Level6 Benzenesulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Nitrobenzene - Nitroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen 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

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in toluene, tetrahydrofuran, methylene chloride and ethyl acetate. Insoluble in water.
• Sensitivity: Moisture Sensitive;Hygroscopic
• Boil Point(°C): 181°C/17mmHg
• Melt Point(°C): 79°C
• Molecular Weight: 221.620 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 220.955 Da
• Monoisotopic Mass: 220.955 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 283.000
• 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

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2. Zi-Yu Zhang, Yi-Yue Feng, Ju Luo, Wei Wang, XianXiu Qiu, Wen-Chao Yang.  (2025)  A glutathione S-transferase-activated fluorogenic sensor for in vivo plant stress diagnostics.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2025.137456]

3. Tengning Ma, Hong Luo, Weiyuan Zhou, Huijuan Zhang, Rui Yuan, Qing He, Ying Huang, Li Yang, Guanjun Chang.  (2025)  A stable and high-contrast color/fluorescence dual-mode stimuli-responsive poly (imino sulfone) for anti-counterfeiting and encryption.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.161511]

4. Puyan Huang, Xiao Wang, Jian Guo, Yu Ding, Guorong Chen, Jifang Fu, Liyi Shi, Alena A. Nevar, Le Yu.  (2025)  Molecular design of cross-linked single-ion polymer electrolytes enabling robust LiF-rich solid electrolyte interface for stable lithium metal batteries.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:40845446] [10.1016/j.jcis.2025.138708]