2,4-Dimetilbencenosulfonato de sodio monohidrato - ≥98%(T) , CAS No.142063-30-7

CAS: 142063-30-7 Cat. No.: S161151 Peso molecular: 226.23 PubChem CID: 70700101

GRADE & PURITY ≥98%(T)

Synonyms

ácido 2,4-Dimetilbencenosulfónico Sal Sódica Monohidrato | Ácido m-Xileno-4-Sulfonato Sódico Monohidrato | Ácido m-Xileno-4-Sulfonico Sal Sódica Monohidrato

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

ácido 2, 4-Dimetilbencenosulfónico Sal Sódica Monohidrato | Ácido m-Xileno-4-Sulfonato Sódico Monohidrato | Ácido m-Xileno-4-Sulfonico Sal Sódica Monohidrato

Especificaciones y pureza

≥98%(T)

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%(T)

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1)S(=O)(=O)[O-])C.O.[Na+]
• IUPAC Name: sodium;2,4-dimethylbenzenesulfonate;hydrate
• InChIKey: LAOKFSDVOMOLJF-UHFFFAOYSA-M
• INCHI: 1S/C8H10O3S.Na.H2O/c1-6-3-4-8(7(2)5-6)12(9,10)11;;/h3-5H,1-2H3,(H,9,10,11);;1H2/q;+1;/p-1
• Isómeros SMILES: CC1=CC(=C(C=C1)S(=O)(=O)[O-])C.O.[Na+]
• CAS alternativo: 827-21-4
• PubChem CID: 70700101
• Peso molecular: 226.23
• Reaxy-Rn: 4611155

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds m-Xylenes 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 - 1-sulfo,2-unsubstituted aromatic compound - M-xylene - Xylene - 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive.
• Peso molecular: 226.230 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 226.028 Da
• Monoisotopic Mass: 226.028 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 245.000
• 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: 3

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