5-methyl-1H-benzimidazole-2-sulfonic acid - ≥95% , CAS No.106135-27-7

CAS: 106135-27-7 Cat. No.: M1315477 Molecular Weight: 212.23

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)O
• IUPAC Name: 6-methyl-1H-benzimidazole-2-sulfonic acid
• InChIKey: VYVPLRUXEMIVCN-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O3S/c1-5-2-3-6-7(4-5)10-8(9-6)14(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)
• Molecular Weight: 212.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles
      • Subclass Sulfinylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Sulfinylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfinylbenzimidazoles
• Alternative Parents: Arylsulfonic acids and derivatives Benzenoids Sulfonyls Organosulfonic acids Imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfinylbenzimidazole - Arylsulfonic acid or derivatives - Benzenoid - Azole - Imidazole - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Azacycle - Organic nitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.
• 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: 212.230 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 212.026 Da
• Monoisotopic Mass: 212.026 Da
• Topological Polar Surface Area: 91.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 311.000
• 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