2-(Thiophene-2-sulfonylamino)-benzoic acid , CAS No.82068-33-5

CAS: 82068-33-5 Cat. No.: T1005458 Molecular Weight: 283.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)NS(=O)(=O)C2=CC=CS2
• IUPAC Name: 2-(thiophen-2-ylsulfonylamino)benzoic acid
• InChIKey: GKUFUBQLKZGNBO-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO4S2/c13-11(14)8-4-1-2-5-9(8)12-18(15,16)10-6-3-7-17-10/h1-7,12H,(H,13,14)
• Molecular Weight: 283.300

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: Benzoic acids Benzoyl derivatives Organosulfonamides Vinylogous amides Thiophenes Heteroaromatic compounds Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Vinylogous amide - Aminosulfonyl compound - Thiophene - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic 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: 283.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 282.997 Da
• Monoisotopic Mass: 282.997 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 404.000
• 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