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Fipronil Sulfone

CAT: 0572-TRC-F342215-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F342215-100MGSize:100 mg
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CAS Number
120068-36-2
Synonyms
Fipronil-sulfone
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
Nc1c(c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F
Molecular Formula
C12 H4 Cl2 F6 N4 O2 S
Molecular Weight
453.15
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
Additionnal Information
IUPAC name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Fipronil sulfone

Fipronil-sulfone is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfonyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil. It has a role as a marine xenobiotic metabolite. It is a nitrile, a dichlorobenzene, a member of pyrazoles, a sulfone and a member of (trifluoromethyl)benzenes.

CAS Number120068-36-2
PubChem CID3078139
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
Molecular FormulaC12H4Cl2F6N4O2S
Molecular Weight453.1
XLogP4.7
Topological Polar Surface Area110
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity706
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
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
Chemical Structure
2D Structure
2D structure of Fipronil sulfone
CAS: 120068-36-2
CID: 3078139
Formula: C12H4Cl2F6N4O2S
MW: 453.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.1
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count2
Exact Mass451.9336209
Monoisotopic Mass451.9336209
Topological Polar Surface Area110 Ų
Heavy Atom Count27
Formal Charge0
Complexity706
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
sc-495931Fipronil Sulfone
HY-125296SFipronil sulfone-13C6
HY-125296RFipronil sulfone (Standard)
HY-W654190Fipronil sulfone-13C2,15N2
S-46991000ug/mL of Fipronil Sulfone in Methanol 1mL ampule - 1ML
F035-25MGFipronil

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