2-Hydroxy-4-methylbenzenesulphonic acid ammonium - ≥99% , CAS No.79093-71-3

CAS: 79093-71-3 Cat. No.: H651562 Molecular Weight: 205.23 PubChem CID: 3018802

GRADE & PURITY ≥99%

Synonyms

2-Hydroxy-4-methylbenzenesulfonic acid ammonium salt | azanium;2-hydroxy-4-methylbenzenesulfonate | SCHEMBL17272172 | EINECS 279-057-0 | Ammonium 2-hydroxy-4-methylbenzenesulphonate | AKOS030255137 | ammonium 2-hydroxy-4-methylbenzene-1-sulfonate

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

2-Hydroxy-4-methylbenzenesulphonic acid ammonium is an impurity of Policresulen. Policresulen is a potent NS2B/NS3 protease inhibitor with an IC 50 of 0.48 μg/mL. Policresulen effectively inhibits the replication of DENV2 virus in BHK-21 cells with an IC 50 of 4.99 μg/mL. Policresulen acted as a competitive inhibitor of the protease, and slightly affected the protease stability.

Form:Solid

Specifications

Synonyms

2-Hydroxy-4-methylbenzenesulfonic acid ammonium salt | azanium;2-hydroxy-4-methylbenzenesulfonate | SCHEMBL17272172 | EINECS 279-057-0 | Ammonium 2-hydroxy-4-methylbenzenesulphonate | AKOS030255137 | ammonium 2-hydroxy-4-methylbenzene-1-sulfonate

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

2-Hydroxy-4-methylbenzenesulphonic acid ammonium is an impurity of Policresulen. Policresulen is a potent NS2B/NS3 protease inhibitor with an IC 50 of 0.48 μg/mL. Policresulen effectively inhibits the replication of DENV2 virus in BHK-21 cells with an IC

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)S(=O)(=O)[O-])O.[NH4+]
• IUPAC Name: azanium;2-hydroxy-4-methylbenzenesulfonate
• InChIKey: KGBVTRPJPQHXSU-UHFFFAOYSA-N
• INCHI: 1S/C7H8O4S.H3N/c1-5-2-3-7(6(8)4-5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);1H3
• Isomeric SMILES: CC1=CC(=C(C=C1)S(=O)(=O)[O-])O.[NH4+]
• PubChem CID: 3018802
• Molecular Weight: 205.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Meta cresols Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Quaternary ammonium salts Organosulfonic acids Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methylbenzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Toluene - 1-hydroxy-2-unsubstituted benzenoid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Quaternary ammonium salt - Organic oxygen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 125 mg/mL (609.07 mM; Need ultrasonic)
• Molecular Weight: 205.230 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 205.041 Da
• Monoisotopic Mass: 205.041 Da
• Topological Polar Surface Area: 86.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 227.000
• 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: 2

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