2-[(1E)-1-({[(2E)-3-chloroprop-2-en-1-yl]oxy}imino)propyl]-5-[2-(ethanesulfinyl)propyl]-3-hydroxycyclohex-2-en-1-one

• ChemBase ID: 164832
• Molecular Formular: C17H26ClNO4S
• Molecular Mass: 375.91064
• Monoisotopic Mass: 375.127107
• SMILES: C1C(CC(=O)C(=C1O)/C(=N/OC/C=C/Cl)/CC)CC(S(=O)CC)C
• Canonical SMILES: Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)CC)C)\CC
• InChI: InChI=1S/C17H26ClNO4S/c1-4-14(19-23-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)24(22)5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14+
• InChIKey: UABMGBLIZYILDD-KUZBFYBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-1-({[(2E)-3-chloroprop-2-en-1-yl]oxy}imino)propyl]-5-[2-(ethanesulfinyl)propyl]-3-hydroxycyclohex-2-en-1-one
• IUPAC Traditional name: 2-[(1E)-1-({[(2E)-3-chloroprop-2-en-1-yl]oxy}imino)propyl]-5-[2-(ethanesulfinyl)propyl]-3-hydroxycyclohex-2-en-1-one
• Synonyms: 2-[1-[[((E)-3-Chloro-2-propen-1-yl)oxy]imino]propyl]-5-[2-(ethylsulfinyl)propyl]-3-hydroxy-2-cyclohexen-1-one; 2-[1-[[(3-Chloro-2-propenyl)oxy]imino]propyl]-5-[2-(ethylsulfinyl)propyl]-3-hydroxy-2-cyclohexen-1-one; Clethodim Sulfoxide

Database IDs

• CAS Number: 111031-14-2
• PubChem SID: 162258966
• PubChem CID: 15456856

CALCULATED PROPERTIES

• Acid pKa: 3.9961932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82963043
• LogD (pH = 7.4): -0.81620747
• Log P: 2.348127
• Molar Refractivity: 100.534 cm^3
• Polarizability: 38.43051 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C573270

Clethodim (C573250) impurity.

REFERENCES

• Falb, L., et al.: J. Agric. Food Chem., 38, 875 (1990)
• Cantor, K., et al.: Epidemiology, 9, 21 (1990)