Calcium;2-ethenylbenzenesulfonate , CAS No.37286-92-3

CAS: 37286-92-3 Cat. No.: C976698 EC Number: 682-725-8 PubChem CID: 169893

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

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

Names and Identifiers

• Canonical Smiles: C=CC1=CC=CC=C1S(=O)(=O)[O-].[Ca+2]
• IUPAC Name: calcium;2-ethenylbenzenesulfonate
• InChIKey: IJBYVKWTVVYTPL-UHFFFAOYSA-M
• INCHI: 1S/C8H8O3S.Ca/c1-2-7-5-3-4-6-8(7)12(9,10)11;/h2-6H,1H2,(H,9,10,11);/q;+2/p-1
• Isomeric SMILES: C=CC1=CC=CC=C1S(=O)(=O)[O-].[Ca+2]
• Alternate CAS: 37286-92-3,28210-41-5 (Parent)
• PubChem CID: 169893
• MeSH Entry Terms: calcium polystyrene sulfonate;calcium resonium;Kalimate;Kayexalate;poly(styrene sulfonate sodium salt);poly(styrenesulfonate);polystyrene sulfonate;polystyrene sulfonic acid;polystyrene sulfonic acid, homopolymer, calcium salt;polystyrene sulfonic acid, h

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: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Styrenes Sulfonyls Organosulfonic acids Organic calcium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Styrene - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic calcium salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is 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

Chemical and Physical Properties

• Molecular Weight: 223.280 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 222.974 Da
• Monoisotopic Mass: 222.974 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 1
• Complexity: 237.000
• 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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