3-(4-Methoxybenzenesulfonamido)thiophene-2-carboxylic acid , CAS No.1153392-91-6

CAS: 1153392-91-6 Cat. No.: M953139 Molecular Weight: 313.35 PubChem CID: 21251111

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)S(=O)(=O)NC2=C(SC=C2)C(=O)O
• IUPAC Name: 3-[(4-methoxyphenyl)sulfonylamino]thiophene-2-carboxylic acid
• InChIKey: JHSCKMNGJRJPKY-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO5S2/c1-18-8-2-4-9(5-3-8)20(16,17)13-10-6-7-19-11(10)12(14)15/h2-7,13H,1H3,(H,14,15)
• Isomeric SMILES: COC1=CC=C(C=C1)S(=O)(=O)NC2=C(SC=C2)C(=O)O
• PubChem CID: 21251111
• Molecular Weight: 313.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Thiophene carboxylic acids Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Organosulfonamides Vinylogous amides Heteroaromatic compounds Aminosulfonyl compounds Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Vinylogous amide - Thiophene - Aminosulfonyl compound - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 313.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 313.008 Da
• Monoisotopic Mass: 313.008 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 439.000
• 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