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4-(Trifluoromethylsulfonyl)phenylacetic acid - 97%, high purity , CAS No.1099597-82-6
Discover 4-(Trifluoromethylsulfonyl)phenylacetic acid by Aladdin Scientific in 97% for only $82.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
2-(4-((Trifluoromethyl)sulfonyl)phenyl)acetic acid | FIEUCHICQSJBAU-UHFFFAOYSA-N | 1099597-82-6 | [4-(Trifluoromethanesulfonyl)phenyl]acetic acid | {4-[(trifluoromethyl)sulfonyl]phenyl}acetic acid | 2-(4-((Trifluoromethyl)sulfonyl)phenyl)aceticacid | 2-(4
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonyl compounds
Intermediate Tree Nodes
Not available
Direct Parent
Benzenesulfonyl compounds
Alternative Parents
Sulfones Trihalomethanes Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzenesulfonyl group - Sulfone - Sulfonyl - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Halomethane - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl halide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl 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.
Names and Identifiers
IUPAC Name
2-[4-(trifluoromethylsulfonyl)phenyl]acetic acid
INCHI
InChI=1S/C9H7F3O4S/c10-9(11,12)17(15,16)7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
FIEUCHICQSJBAU-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1CC(=O)O)S(=O)(=O)C(F)(F)F
Isomeric SMILES
C1=CC(=CC=C1CC(=O)O)S(=O)(=O)C(F)(F)F
WGK Germany
3
PubChem CID
40427164
Molecular Weight
268.21
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
268.210 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
3
Exact Mass
268.002 Da
Monoisotopic Mass
268.002 Da
Topological Polar Surface Area
79.800 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
374.000
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
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