4-(Benzo[c][1,2,5]thiadiazol-5-ylmethoxy)benzoic acid , CAS No.874834-22-7

CAS: 874834-22-7 Cat. No.: B1045313 Molecular Weight: 286.31 PubChem CID: 18526215

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)O)OCC2=CC3=NSN=C3C=C2
• IUPAC Name: 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzoic acid
• InChIKey: XMIGBCQVLDLCFO-UHFFFAOYSA-N
• INCHI: 1S/C14H10N2O3S/c17-14(18)10-2-4-11(5-3-10)19-8-9-1-6-12-13(7-9)16-20-15-12/h1-7H,8H2,(H,17,18)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)O)OCC2=CC3=NSN=C3C=C2
• PubChem CID: 18526215
• Molecular Weight: 286.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiadiazoles
• Alternative Parents: Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Thiadiazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoic acid - 2,1,3-benzothiadiazole - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiadiazole - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiadiazoles. These are heterocyclic aromatic compounds containing a benzene ring fused to a thiadiazole ring. Thiadiazole is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen atoms.
• 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

• Melt Point(°C): 248-249°
• Molecular Weight: 286.310 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 286.041 Da
• Monoisotopic Mass: 286.041 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 347.000
• 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