Sodium Mesitylenesulfonate - ≥98% , CAS No.6148-75-0

CAS: 6148-75-0 Cat. No.: S161178 Molecular Weight: 222.23 EC Number: 228-157-2 PubChem CID: 23661859

GRADE & PURITY ≥98%

Synonyms

sodium;2,4,6-trimethylbenzenesulfonate | 2,4,6-Trimethylbenzenesulfonic Acid Sodium Salt | Benzenesulfonic acid, 2,4,6-trimethyl-, sodium salt (1:1) | Benzenesulfonic acid, 2,4,6-trimethyl-, sodium salt | MFCD30187683 | AKOS015890759 | AKOS015963288 | W-1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

sodium;2, 4, 6-trimethylbenzenesulfonate | 2, 4, 6-Trimethylbenzenesulfonic Acid Sodium Salt | Benzenesulfonic acid, 2, 4, 6-trimethyl-, sodium salt (1:1) | Benzenesulfonic acid, 2, 4, 6-trimethyl-, sodium salt | MFCD30187683 | AKOS015890759 | AKOS015963288 | W-1

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200368
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200368
• Canonical Smiles: CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.[Na+]
• IUPAC Name: sodium;2,4,6-trimethylbenzenesulfonate
• InChIKey: AOJUNZYQOYSGHT-UHFFFAOYSA-M
• INCHI: 1S/C9H12O3S.Na/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;/h4-5H,1-3H3,(H,10,11,12);/q;+1/p-1
• Isomeric SMILES: CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.[Na+]
• PubChem CID: 23661859
• Molecular Weight: 222.23
• Reaxy-Rn: 5784990

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 Arylsulfonic acids and derivatives Sulfonyls Organosulfonic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methylbenzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Organic oxygen compound - Organosulfur compound - Organic salt - Organic sodium 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

• Melt Point(°C): >300℃
• Molecular Weight: 222.240 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 222.033 Da
• Monoisotopic Mass: 222.033 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 258.000
• 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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