5-(Methylsulfonamido)benzo[b]thiophene-2-carboxylic acid , CAS No.928709-53-9

CAS: 928709-53-9 Cat. No.: M1238780 Molecular Weight: 271.3 PubChem CID: 44754709

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)NC1=CC2=C(C=C1)SC(=C2)C(=O)O
• IUPAC Name: 5-(methanesulfonamido)-1-benzothiophene-2-carboxylic acid
• InChIKey: SOSJQRVNCNTMLR-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO4S2/c1-17(14,15)11-7-2-3-8-6(4-7)5-9(16-8)10(12)13/h2-5,11H,1H3,(H,12,13)
• Isomeric SMILES: CS(=O)(=O)NC1=CC2=C(C=C1)SC(=C2)C(=O)O
• PubChem CID: 44754709
• Molecular Weight: 271.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: 1-benzothiophenes Thiophene carboxylic acids 2,3,5-trisubstituted thiophenes Organosulfonamides Organic sulfonamides Heteroaromatic compounds Aminosulfonyl compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfanilide - Benzothiophene - 1-benzothiophene - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Thiophene carboxylic acid - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Aminosulfonyl compound - Thiophene - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 271.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 270.997 Da
• Monoisotopic Mass: 270.997 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 403.000
• 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