Recilisib Sodium , CAS No.922139-31-9

CAS: 922139-31-9 Cat. No.: R992805 PubChem CID: 23668369

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ACTIVATOR

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CS(=O)(=O)C=CC2=CC=C(C=C2)C(=O)[O-])Cl.[Na+]
• IUPAC Name: sodium;4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate
• InChIKey: PRFBWBYKWZVQJF-RRABGKBLSA-M
• INCHI: 1S/C16H13ClO4S.Na/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19;/h1-10H,11H2,(H,18,19);/q;+1/p-1/b10-9+
• Isomeric SMILES: C1=CC(=CC=C1CS(=O)(=O)/C=C/C2=CC=C(C=C2)C(=O)[O-])Cl.[Na+]
• Alternate CAS: 922139-31-9
• PubChem CID: 23668369
• MeSH Entry Terms: (E)-4-carboxystyryl-4-chlorobenzylsulfone, sodium salt;4-carboxystyryl-4-chlorobenzylsulfone;Ex-Rad;ON 01210.Na

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Styrenes Benzoyl derivatives Chlorobenzenes Aryl chlorides Sulfones Carboxylic acid salts Organic metal halides Carboxylic acids Organooxygen compounds Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Sulfonyl - Sulfone - Carboxylic acid salt - Organic metal halide - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organic oxide - Organohalogen compound - Organochloride - Organooxygen compound - Organosulfur compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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

• Molecular Weight: 358.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 358.004 Da
• Monoisotopic Mass: 358.004 Da
• Topological Polar Surface Area: 82.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 499.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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