2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonic acid , CAS No.39513-21-8

CAS: 39513-21-8 Cat. No.: O1058472 PubChem CID: 3149146

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1S(=O)(=O)O)NC(=O)N2
• IUPAC Name: 2-oxo-1,3-dihydrobenzimidazole-5-sulfonic acid
• InChIKey: IZLICCOPSQZBAZ-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2O4S/c10-7-8-5-2-1-4(14(11,12)13)3-6(5)9-7/h1-3H,(H2,8,9,10)(H,11,12,13)
• Isomeric SMILES: C1=CC2=C(C=C1S(=O)(=O)O)NC(=O)N2
• Alternate CAS: 39513-21-8
• PubChem CID: 3149146

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: 1-sulfo,2-unsubstituted aromatic compounds Benzenoids Sulfonyls Organosulfonic acids Imidazoles Heteroaromatic compounds Ureas Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Arylsulfonic acid or derivatives - Benzimidazole - 1-sulfo,2-unsubstituted aromatic compound - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Urea - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 214.200 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 214.005 Da
• Monoisotopic Mass: 214.005 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 347.000
• 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