3-(5,6-Dimethoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-propanesulfonate , CAS No.113073

CAS: 113073 Cat. No.: D955363 Molecular Weight: 332.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=[N+](C2=CC(=C(C=C2S1)OC)OC)CCCS(=O)(=O)O
• IUPAC Name: 3-(5,6-dimethoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid
• InChIKey: FZYBQTUSQBICMA-UHFFFAOYSA-O
• INCHI: 1S/C13H17NO5S2/c1-9-14(5-4-6-21(15,16)17)10-7-11(18-2)12(19-3)8-13(10)20-9/h7-8H,4-6H2,1-3H3/p+1
• Molecular Weight: 332.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Anisoles Alkyl aryl ethers Thiazoles Sulfonyls Organosulfonic acids Heteroaromatic compounds Alkanesulfonic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Anisole - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Alkanesulfonic acid - Thiazole - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azole - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 332.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 332.063 Da
• Monoisotopic Mass: 332.063 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 1
• Complexity: 438.000
• 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