3-{[(4-Isopropylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid - ≥90% , CAS No.1111301-77-9

CAS: 1111301-77-9 Cat. No.: I931132 Molecular Weight: 325.41 PubChem CID: 25183802

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(SC=C2)C(=O)O
• IUPAC Name: 3-[(4-propan-2-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid
• InChIKey: JYRORHOEQDBFGG-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO4S2/c1-9(2)10-3-5-11(6-4-10)21(18,19)15-12-7-8-20-13(12)14(16)17/h3-9,15H,1-2H3,(H,16,17)
• Isomeric SMILES: CC(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(SC=C2)C(=O)O
• PubChem CID: 25183802
• Molecular Weight: 325.41

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 Cumenes 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 - Cumene - Phenylpropane - Benzenesulfonyl group - Thiophene carboxylic acid or derivatives - Thiophene carboxylic acid - 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 - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - 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: 325.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 325.044 Da
• Monoisotopic Mass: 325.044 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 464.000
• 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