Sodium 2-Mercapto-5-benzimidazolesulfonate Dihydrate - ≥98% , CAS No.207511-11-3

CAS: 207511-11-3 Cat. No.: S161082 Molecular Weight: 252.24 Beilstein Registry Number: 25(3/4)1965 EC Number: 622-574-7

GRADE & PURITY ≥98%

Synonyms

SodiuM 2-Mercapto-5-benziMidazolesulfonate Dihydrate | Sodium2-mercapto-1H-benzo[d]imidazole-5-sulfonatedihydrate | MFCD00192260 | sodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate | Sodium 2-sulfanylidene-2,3-dihydro-1H-benzimidazole-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

SodiuM 2-Mercapto-5-benziMidazolesulfonate Dihydrate | Sodium2-mercapto-1H-benzo[d]imidazole-5-sulfonatedihydrate | MFCD00192260 | sodium;2-sulfanylidene-1, 3-dihydrobenzimidazole-5-sulfonate;dihydrate | Sodium 2-sulfanylidene-2, 3-dihydro-1H-benzimidazole-

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200494
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200494
• Canonical Smiles: C1=CC2=C(C=C1S(=O)(=O)[O-])NC(=S)N2.O.O.[Na+]
• IUPAC Name: sodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate
• InChIKey: OIYOMRFNKQEDEH-UHFFFAOYSA-M
• INCHI: 1S/C7H6N2O3S2.Na.2H2O/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;;;/h1-3H,(H2,8,9,13)(H,10,11,12);;2*1H2/q;+1;;/p-1
• Isomeric SMILES: C1=CC2=C(C=C1S(=O)(=O)[O-])NC(=S)N2.O.O.[Na+]
• WGK Germany: 3
• Alternate CAS: 58089-27-3
• Molecular Weight: 252.24
• Beilstein: 25(3/4)1965
• Reaxy-Rn: 14113373

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 Imidazolethiones Benzenoids Sulfonyls Organosulfonic acids Imidazoles Heteroaromatic compounds Thioureas Azacyclic compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Arylsulfonic acid or derivatives - Benzimidazole - 1-sulfo,2-unsubstituted aromatic compound - Imidazole-2-thione - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Thiourea - Azacycle - Organic alkali metal salt - Organic sodium salt - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Organic cation - 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

• Sensitivity: Air Sensitive
• Molecular Weight: 288.300 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 287.985 Da
• Monoisotopic Mass: 287.985 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 354.000
• 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: 4

XLogP3

References

1. Hanyu Yang, Hui Chen, Ling Jiang, Jie Hu, Xiupei Yang, Qian Zhang.  (2025)  Ratiometric fluorescence detection of captopril using folic acid-assisted β-cyclodextrin‑copper nanoclusters with smartphone-based visualization.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.115164]