1-pentyl-1H-benzimidazole-2-sulfonic acid , CAS No.537009-98-6

CAS: 537009-98-6 Cat. No.: P1049420 Peso molecular: 268.33 PubChem CID: 3235715

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCCCCN1C2=CC=CC=C2N=C1S(=O)(=O)O
• IUPAC Name: 1-pentylbenzimidazole-2-sulfonic acid
• InChIKey: NSLTXAOZHMNKPE-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2O3S/c1-2-3-6-9-14-11-8-5-4-7-10(11)13-12(14)18(15,16)17/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,16,17)
• Isómeros SMILES: CCCCCN1C2=CC=CC=C2N=C1S(=O)(=O)O
• PubChem CID: 3235715
• Peso molecular: 268.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Sulfinylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfinylbenzimidazoles
• Alternative Parents: Arylsulfonic acids and derivatives N-substituted imidazoles Benzenoids Sulfonyls Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfinylbenzimidazole - Arylsulfonic acid or derivatives - N-substituted imidazole - Benzenoid - Azole - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Azacycle - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organosulfur compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 268.330 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 268.088 Da
• Monoisotopic Mass: 268.088 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 366.000
• 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