5-Bromobenzothiazole-2-sulfonic acid - ≥98% , CAS No.1215205-70-1

CAS: 1215205-70-1 Cat. No.: B180202 Peso molecular: 294.1 PubChem CID: 53216942

GRADE & PURITY ≥98%

Synonyms

5-BROMOBENZOTHIAZOLE-2-SULFONIC ACID | 5-BROMOBENZOTHIAZOLE-2-SULFONICACID | 5-Bromobenzo[d]thiazole-2-sulfonic acid | 1215205-70-1 | A891637 | 5-bromo-1,3-benzothiazole-2-sulfonic acid | BS-20963 | 2-Benzothiazolesulfonic acid, 5-bromo- | DTXSID30682070

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

5-BROMOBENZOTHIAZOLE-2-SULFONIC ACID | 5-BROMOBENZOTHIAZOLE-2-SULFONICACID | 5-Bromobenzo[d]thiazole-2-sulfonic acid | 1215205-70-1 | A891637 | 5-bromo-1, 3-benzothiazole-2-sulfonic acid | BS-20963 | 2-Benzothiazolesulfonic acid, 5-bromo- | DTXSID30682070

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=C1Br)N=C(S2)S(=O)(=O)O
• IUPAC Name: 5-bromo-1,3-benzothiazole-2-sulfonic acid
• InChIKey: PQFRQZCBKYMUBY-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrNO3S2/c8-4-1-2-6-5(3-4)9-7(13-6)14(10,11)12/h1-3H,(H,10,11,12)
• Isómeros SMILES: C1=CC2=C(C=C1Br)N=C(S2)S(=O)(=O)O
• PubChem CID: 53216942
• Peso molecular: 294.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Arylsulfonic acids and derivatives Benzenoids Aryl bromides Thiazoles Sulfonyls Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Arylsulfonic acid or derivatives - 1,3-benzothiazole - Aryl bromide - Aryl halide - Benzenoid - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Thiazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organobromide - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 294.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 292.882 Da
• Monoisotopic Mass: 292.882 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 315.000
• 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