Pyroxasulfone Impurity 1

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CAT#:1596-AR-P33472-02Size:100 Units

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CAS Number

656825-93-3

Synonyms

3- (((5- (Difluoromethoxy) -1-methyl-3- (trifluoromethyl) -1H-pyrazol-4-yl) methyl) sulfinyl) -5,5-dimethyl-4,5-dihydroisoxazole

Molecular Formula

C12H14F5N3O3S

Molecular Weight

375.31

API Name

Pyroxasulfone

Chemical Information

3-(5-difluoromethoxy-1-methyl-3-trifluoromethyl-1H-pyrazole-4-ylmethanesulfinyl)-5,5-dimethyl-2-isoxazoline

CAS Number	656825-93-3
PubChem CID	23075679
IUPAC Name	3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole
Molecular Formula	C12H14F5N3O3S
Molecular Weight	375.32
XLogP	2.1
Topological Polar Surface Area	84.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	529

SMILES

CC1(CC(=NO1)S(=O)CC2=C(N(N=C2C(F)(F)F)C)OC(F)F)C

InChI

InChI=1S/C12H14F5N3O3S/c1-11(2)4-7(19-23-11)24(21)5-6-8(12(15,16)17)18-20(3)9(6)22-10(13)14/h10H,4-5H2,1-3H3

InChIKey

GXLGHGJWHZVKAD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 656825-93-3

CID: 23075679

Formula: C12H14F5N3O3S

MW: 375.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	375.32
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	375.06760330
Monoisotopic Mass	375.06760330
Topological Polar Surface Area	84.9 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	529
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes