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5-Hydroxy-clethodim Sulfoxide

CAT: 0024-sc-506481Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-506481Size:1 mg
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CAS Number
111031-08-4

Chemical Information

5-Hydroxy-clethodim Sulfoxide
CAS Number111031-08-4
PubChem CID137196056
IUPAC Name2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3,5-dihydroxycyclohex-2-en-1-one
Molecular FormulaC17H26ClNO5S
Molecular Weight391.9
XLogP1.1
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count25
Formal Charge0
Complexity602
SMILES
CC/C(=N/OC/C=C/Cl)/C1=C(CC(CC1=O)(CC(C)S(=O)CC)O)O
InChI
InChI=1S/C17H26ClNO5S/c1-4-13(19-24-8-6-7-18)16-14(20)10-17(22,11-15(16)21)9-12(3)25(23)5-2/h6-7,12,20,22H,4-5,8-11H2,1-3H3/b7-6+,19-13-
InChIKey
HCOUNBHCRODVOL-IWQANLMDSA-N
Chemical Structure
2D Structure
2D structure of 5-Hydroxy-clethodim Sulfoxide
CAS: 111031-08-4
CID: 137196056
Formula: C17H26ClNO5S
MW: 391.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.9
XLogP31.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass391.1220218
Monoisotopic Mass391.1220218
Topological Polar Surface Area115 Ų
Heavy Atom Count25
Formal Charge0
Complexity602
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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