(R)-2-[4-[[(trifluoromethyl)sulfonyl]oxy]phenyl]propanoic Acid - ≥95% , CAS No.533931-60-1

CAS: 533931-60-1 Cat. No.: R1273964 Molecular Weight: 298.24

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[C@H](C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F)C(=O)O
• IUPAC Name: (2R)-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
• InChIKey: NHVNEQGTEVFGPL-ZCFIWIBFSA-N
• INCHI: 1S/C10H9F3O5S/c1-6(9(14)15)7-2-4-8(5-3-7)18-19(16,17)10(11,12)13/h2-6H,1H3,(H,14,15)/t6-/m1/s1
• Molecular Weight: 298.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Trifluoromethanesulfonates Phenoxy compounds Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Trihalomethanes Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenylpropanoic-acid - Phenoxy compound - Trifluoromethanesulfonate - Monocyclic benzene moiety - Sulfonic acid ester - Organosulfonic acid ester - Benzenoid - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methanesulfonate - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Organofluoride - Organohalogen compound - Organosulfur compound - Organic oxygen compound - Alkyl halide - Carbonyl group - Hydrocarbon derivative - Halomethane - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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: 298.240 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 298.012 Da
• Monoisotopic Mass: 298.012 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 417.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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