Pyroxasulfone Impurity 7

CAT: 1596-AR-P33478-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P33478-02Size:25 Units

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CAS Number

1379794-40-7

Molecular Formula

C7H7F5N2O4S

Molecular Weight

310.20

API Name

Pyroxasulfone

Chemical Information

Pyroxasulfone metabolite M-1

CAS Number	1379794-40-7
PubChem CID	138394798
IUPAC Name	[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanesulfonic acid
Molecular Formula	C7H7F5N2O4S
Molecular Weight	310.20
XLogP	1.1
Topological Polar Surface Area	89.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Heavy Atom Count	19
Formal Charge	0
Complexity	409

SMILES

CN1C(=C(C(=N1)C(F)(F)F)CS(=O)(=O)O)OC(F)F

InChI

InChI=1S/C7H7F5N2O4S/c1-14-5(18-6(8)9)3(2-19(15,16)17)4(13-14)7(10,11)12/h6H,2H2,1H3,(H,15,16,17)

InChIKey

UGDOKBBKIQPNHA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1379794-40-7

CID: 138394798

Formula: C7H7F5N2O4S

MW: 310.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	310.20
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	310.00466869
Monoisotopic Mass	310.00466869
Topological Polar Surface Area	89.8 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	409
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes