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Common name


coumaphos

Formula


C14H16ClO5PS

CAS


56-72-4

IUPAC name


O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate

SMILES


CCOP(=S)(OCC)Oc1ccc2c(C)c(c(=O)oc2c1)Cl

INCHI


InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3

Physicochemical Properties

Molecular weight:

362.766

Molar refractivity:

92.98

Num. bonds:

23

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

22

Num. nitrogen atom:

0

Num. oxygen atoms:

5

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

67.08

Lipophilicity

ALogP:

3.012

MLogP:

2.12

XLogP:

3.896

Water Solubility

CLogS:

-5.139

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.261

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

95.89
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.106

QEI:

0.706

Gau:

5.942