2-Amino-4，5-dimethylbenzenesulfonic acid - ≥98% , CAS No.56375-83-8

CAS: 56375-83-8 Cat. No.: A695075 EC Number: 260-136-3 PubChem CID: 91823

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1C)S(=O)(=O)O)N
• IUPAC Name: 2-amino-4,5-dimethylbenzenesulfonic acid
• InChIKey: XROQUIUUGKYCQN-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO3S/c1-5-3-7(9)8(4-6(5)2)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)
• Isomeric SMILES: CC1=CC(=C(C=C1C)S(=O)(=O)O)N
• Alternate CAS: 56375-83-8
• PubChem CID: 91823

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 o-Xylenes Aniline and substituted anilines Sulfonyls Organosulfonic acids Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methylbenzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Aniline or substituted anilines - Xylene - O-xylene - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic oxygen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - 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: 201.250 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 201.046 Da
• Monoisotopic Mass: 201.046 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 270.000
• 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: 1