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Common name


isofenphos

Formula


C15H24NO4PS

CAS


25311-71-1

IUPAC name


1-methylethyl 2-[[ethoxy[(1-methylethyl)amino]phosphinothioyl]oxy]benzoate

SMILES


CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C

INCHI


InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)

Physicochemical Properties

Molecular weight:

345.394

Molar refractivity:

95.886

Num. bonds:

22

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

22

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

1

Complexity of system:

22.07

Lipophilicity

ALogP:

1.384

MLogP:

2.34

XLogP:

4.909

Water Solubility

CLogS:

-3.637

Geometric

PPSA-1:

436.402

PNSA-1:

188.883

RPCS:

0.061

RNCS:

0.268

THSA:

576.694

TPSA:

48.591

RHSA:

0.922

RPSA:

0.078

Electrostatic

RPCG:

0.162

RNCG:

0.174

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.409

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

98.69
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.274

QEI:

0.693

Gau:

5.661