2-[4-(N-methylthiophene-2-sulfonamido)phenoxy]acetic acid - ≥95% , CAS No.380342-67-6

CAS: 380342-67-6 Cat. No.: N975467 EC Number: 154-908-8 PubChem CID: 2360631

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C1=CC=C(C=C1)OCC(=O)O)S(=O)(=O)C2=CC=CS2
• IUPAC Name: 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetic acid
• InChIKey: XFEPRFOTLGRMQL-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO5S2/c1-14(21(17,18)13-3-2-8-20-13)10-4-6-11(7-5-10)19-9-12(15)16/h2-8H,9H2,1H3,(H,15,16)
• PubChem CID: 2360631

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Sulfanilides Phenoxy compounds Phenol ethers Alkyl aryl ethers Organosulfonamides Thiophenes Heteroaromatic compounds Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxyacetate - Sulfanilide - Phenoxy compound - Phenol ether - Alkyl aryl ether - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Aminosulfonyl compound - Thiophene - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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: 327.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 327.024 Da
• Monoisotopic Mass: 327.024 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 454.000
• 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