({2-Nitro-4-[(trifluoromethyl)sulfonyl]phenyl}thio)acetic acid - ≥95% , CAS No.459188-73-9

CAS: 459188-73-9 Cat. No.: N1254078 Molecular Weight: 345.3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1S(=O)(=O)C(F)(F)F)[N+](=O)[O-])SCC(=O)O
• IUPAC Name: 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetic acid
• InChIKey: JXWRHPVHEVDAOC-UHFFFAOYSA-N
• INCHI: 1S/C9H6F3NO6S2/c10-9(11,12)21(18,19)5-1-2-7(20-4-8(14)15)6(3-5)13(16)17/h1-3H,4H2,(H,14,15)
• Molecular Weight: 345.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzenesulfonyl compounds Thiophenol ethers Nitroaromatic compounds Alkylarylthioethers Sulfones Trihalomethanes Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxoazanium compounds Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Alkyl fluorides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Benzenesulfonyl group - Aryl thioether - Nitroaromatic compound - Thiophenol ether - Alkylarylthioether - Sulfone - Sulfonyl - C-nitro compound - Trihalomethane - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Thioether - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Carbonyl group - Organohalogen compound - Organopnictogen compound - Organic oxide - Alkyl fluoride - Halomethane - Alkyl halide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 345.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 344.959 Da
• Monoisotopic Mass: 344.959 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 509.000
• 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