| 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 |
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View spec sheet →Taxonomy Tree
| 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 |
| 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 |
