Sodium 4-Ethylbenzenesulfonate - ≥98%(HPLC)(T) , CAS No.14995-38-1

CAS: 14995-38-1 Cat. No.: S161150 Molecular Weight: 208.21 EC Number: 239-080-9 PubChem CID: 23675352

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

Benzenesulfonic acid, 4-ethyl-, sodium salt (1:1) | Sodium p-ethylbenzenesulfonate | UNII-9CSE7E0H3W | SCHEMBL1563238 | MFCD00070568 | Q27272366 | sodium;4-ethylbenzenesulfonate | Benzenesulfonic acid, p-ethyl-, sodium salt | NSC-249835 | A884215 | Sodium

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzenesulfonic acid, 4-ethyl-, sodium salt (1:1) | Sodium p-ethylbenzenesulfonate | UNII-9CSE7E0H3W | SCHEMBL1563238 | MFCD00070568 | Q27272366 | sodium;4-ethylbenzenesulfonate | Benzenesulfonic acid, p-ethyl-, sodium salt | NSC-249835 | A884215 | Sodium

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 488200481
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200481
• Canonical Smiles: CCC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;4-ethylbenzenesulfonate
• InChIKey: LLELGQVCQVOGMA-UHFFFAOYSA-M
• INCHI: 1S/C8H10O3S.Na/c1-2-7-3-5-8(6-4-7)12(9,10)11;/h3-6H,2H2,1H3,(H,9,10,11);/q;+1/p-1
• Isomeric SMILES: CCC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
• PubChem CID: 23675352
• Molecular Weight: 208.21
• Reaxy-Rn: 3751801

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 Sulfonyls Organosulfonic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic oxygen compound - Organic salt - Organic sodium salt - 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: 208.210 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 208.017 Da
• Monoisotopic Mass: 208.017 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 224.000
• 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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