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Pyroxasulfone Impurity 6

CAT: 1299-RM-P321106-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P321106-02Size:25 mg
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CAS Number
2642167-21-1
Synonyms
3,3'- ((((fluoromethylene) bis (oxy) ) bis (1-methyl-3- (trifluoromethyl) -1H-pyrazole-5,4-diyl) ) bis (methylenesulfonyl) ) bis (5,5-dimethyl-4,5-dihydroisoxazole)
Molecular Formula
C23H27F7N6O8S2
Molecular Weight
712.61
Target Alternative Name
Pyroxasulfone
Product Name Synonym
3,3'- ((((fluoromethylene) bis (oxy) ) bis (1-methyl-3- (trifluoromethyl) -1H-pyrazole-5,4-diyl) ) bis (methylenesulfonyl) ) bis (5,5-dimethyl-4,5-dihydroisoxazole)

Chemical Information

Pyroxasulfone Impurity 6
CAS Number2642167-21-1
PubChem CID177830743
IUPAC Name3-[[5-[[4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-fluoromethoxy]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
Molecular FormulaC23H27F7N6O8S2
Molecular Weight712.6
XLogP2.6
Topological Polar Surface Area182
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count19
Rotatable Bond Count10
Heavy Atom Count46
Formal Charge0
Complexity1320
SMILES
CC1(CC(=NO1)S(=O)(=O)CC2=C(N(N=C2C(F)(F)F)C)OC(OC3=C(C(=NN3C)C(F)(F)F)CS(=O)(=O)C4=NOC(C4)(C)C)F)C
InChI
InChI=1S/C23H27F7N6O8S2/c1-20(2)7-13(33-43-20)45(37,38)9-11-15(22(25,26)27)31-35(5)17(11)41-19(24)42-18-12(16(23(28,29)30)32-36(18)6)10-46(39,40)14-8-21(3,4)44-34-14/h19H,7-10H2,1-6H3
InChIKey
TZCRASKBAOSDLZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pyroxasulfone Impurity 6
CAS: 2642167-21-1
CID: 177830743
Formula: C23H27F7N6O8S2
MW: 712.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight712.6
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count19
Rotatable Bond Count10
Exact Mass712.12200132
Monoisotopic Mass712.12200132
Topological Polar Surface Area182 Ų
Heavy Atom Count46
Formal Charge0
Complexity1320
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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