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Fipronil sulfone - analytical standard, high purity , CAS No.120068-36-2
Basic Description
Specifications & Purity
analytical standard
Grade
analytical standard
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Pyrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrazoles
Alternative Parents
Trifluoromethylbenzenes Dichlorobenzenes Aryl chlorides Sulfones Heteroaromatic compounds Trihalomethanes Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpyrazole - Trifluoromethylbenzene - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Sulfonyl - Sulfone - Trihalomethane - Azacycle - Carbonitrile - Nitrile - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organosulfur compound - Primary amine - Hydrocarbon derivative - Halomethane - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
External Descriptors
pyrazoles - sulfone - nitrile - dichlorobenzene - (trifluoromethyl)benzenes
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
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
INCHI
InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2
InChIKey
LGHZJDKSVUTELU-UHFFFAOYSA-N
Smiles
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F
Isomeric SMILES
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F
PubChem CID
3078139
Molecular Weight
453.15
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
453.100 g/mol
XLogP3
4.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
11
Rotatable Bond Count
2
Exact Mass
451.934 Da
Monoisotopic Mass
451.934 Da
Topological Polar Surface Area
110.000 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
706.000
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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