2,4-Dimethylaniline-5-sulfonic Acid Sodium Salt Hydrate - ≥95% , CAS No.64501-84-4

CAS: 64501-84-4 Cat. No.: D304268 Molecular Weight: 223.22

GRADE & PURITY ≥95%

Synonyms

FT-0712269 | AKOS027327483 | SCHEMBL176615 | AS-81281 | DTXSID60635650 | X0030 | 5-amino-2,4-dimethylbenzenesulfonic acid sodium salt | SODIUM5-AMINO-2,4-DIMETHYLBENZENESULFONATE | SB76784 | m-Xylidine-5-sulfonic Acid Sodium Salt | ZETYURDDFWHYDN-UHFFFAOY

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0712269 | AKOS027327483 | SCHEMBL176615 | AS-81281 | DTXSID60635650 | X0030 | 5-amino-2, 4-dimethylbenzenesulfonic acid sodium salt | SODIUM5-AMINO-2, 4-DIMETHYLBENZENESULFONATE | SB76784 | m-Xylidine-5-sulfonic Acid Sodium Salt | ZETYURDDFWHYDN-UHFFFAOY

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1N)S(=O)(=O)[O-])C.[Na+]
• IUPAC Name: sodium;5-amino-2,4-dimethylbenzenesulfonate
• InChIKey: ZETYURDDFWHYDN-UHFFFAOYSA-M
• INCHI: 1S/C8H11NO3S.Na/c1-5-3-6(2)8(4-7(5)9)13(10,11)12;/h3-4H,9H2,1-2H3,(H,10,11,12);/q;+1/p-1
• Isomeric SMILES: CC1=CC(=C(C=C1N)S(=O)(=O)[O-])C.[Na+]
• Molecular Weight: 223.22
• Reaxy-Rn: 18997574
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18997574&ln=

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 1-sulfo,2-unsubstituted aromatic compounds m-Xylenes Aniline and substituted anilines Sulfonyls Organosulfonic acids Primary amines Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methylbenzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - M-xylene - Xylene - Aniline or substituted anilines - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Organic zwitterion - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Primary amine - Organosulfur compound - Organic salt - Hydrocarbon derivative - Organic sodium salt - 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

• Molecular Weight: 223.230 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 223.028 Da
• Monoisotopic Mass: 223.028 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 275.000
• 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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