3-(4-{[(3-Fluorophenyl)sulfonyl]amino}phenoxy)-2-thiophenecarboxylic acid , CAS No.882747-66-2

CAS: 882747-66-2 Cat. No.: F1231053 Molecular Weight: 393.41 PubChem CID: 16413342

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)OC3=C(SC=C3)C(=O)O)F
• IUPAC Name: 3-[4-[(3-fluorophenyl)sulfonylamino]phenoxy]thiophene-2-carboxylic acid
• InChIKey: KIGBPJPOWUVYEE-UHFFFAOYSA-N
• INCHI: 1S/C17H12FNO5S2/c18-11-2-1-3-14(10-11)26(22,23)19-12-4-6-13(7-5-12)24-15-8-9-25-16(15)17(20)21/h1-10,19H,(H,20,21)
• Isomeric SMILES: C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)OC3=C(SC=C3)C(=O)O)F
• PubChem CID: 16413342
• Molecular Weight: 393.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Thiophene carboxylic acids Phenoxy compounds Phenol ethers Fluorobenzenes Organosulfonamides Aryl fluorides Aminosulfonyl compounds Heteroaromatic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Thiophene - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Heteroaromatic compound - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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: 393.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 393.014 Da
• Monoisotopic Mass: 393.014 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 588.000
• 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