3-(4-Tert-butylbenzenesulfonamido)thiophene-2-carboxylic acid , CAS No.1111300-51-6

CAS: 1111300-51-6 Cat. No.: T993040 Molecular Weight: 339.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(SC=C2)C(=O)O
• IUPAC Name: 3-[(4-tert-butylphenyl)sulfonylamino]thiophene-2-carboxylic acid
• InChIKey: ZQGHKUXYQHDKBP-UHFFFAOYSA-N
• INCHI: 1S/C15H17NO4S2/c1-15(2,3)10-4-6-11(7-5-10)22(19,20)16-12-8-9-21-13(12)14(17)18/h4-9,16H,1-3H3,(H,17,18)
• Molecular Weight: 339.400

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: Phenylpropanes Benzenesulfonyl compounds Thiophene carboxylic acids Organosulfonamides Vinylogous amides Heteroaromatic compounds Aminosulfonyl compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Phenylpropane - Benzenesulfonyl group - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Thiophene - Aminosulfonyl compound - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - 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: 339.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 339.06 Da
• Monoisotopic Mass: 339.06 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 499.000
• 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