Sodium 4-Acetylbenzenesulfonate - ≥97%(T) , CAS No.61827-67-6

CAS: 61827-67-6 Cat. No.: S161128 Molecular Weight: 222.19 Beilstein Registry Number: 11(2)186 PubChem CID: 23668814

GRADE & PURITY ≥97%(T)

Synonyms

AKOS025295548 | 4-Acetylbenzenesulfonic Acid Sodium Salt | T71128 | p-Acetylbenzenesulfonic acid sodium salt | AS-60580 | 4'-Acetophenonesulfonic Acid Sodium Salt | A1430 | EINECS 263-259-0 | MFCD00007510 | sodium 4-ethanoylbenzenesulfonate | SCHEMBL48278

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS025295548 | 4-Acetylbenzenesulfonic Acid Sodium Salt | T71128 | p-Acetylbenzenesulfonic acid sodium salt | AS-60580 | 4'-Acetophenonesulfonic Acid Sodium Salt | A1430 | EINECS 263-259-0 | MFCD00007510 | sodium 4-ethanoylbenzenesulfonate | SCHEMBL48278

Specifications & Purity

≥97%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(T)

Names and Identifiers

• Pubchem Sid: 488200439
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200439
• Canonical Smiles: CC(=O)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;4-acetylbenzenesulfonate
• InChIKey: PUWCULQGLSPCMQ-UHFFFAOYSA-M
• INCHI: 1S/C8H8O4S.Na/c1-6(9)7-2-4-8(5-3-7)13(10,11)12;/h2-5H,1H3,(H,10,11,12);/q;+1/p-1
• Isomeric SMILES: CC(=O)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
• PubChem CID: 23668814
• Molecular Weight: 222.19
• Beilstein: 11(2)186
• Reaxy-Rn: 4218686

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds Acetophenones 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives Aryl alkyl ketones Sulfonyls Organosulfonic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzenesulfonate - Acetophenone - Benzenesulfonyl group - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic alkali metal salt - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organic salt - Organic sodium salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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: 222.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 221.996 Da
• Monoisotopic Mass: 221.996 Da
• Topological Polar Surface Area: 82.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 285.000
• 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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