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Common name


dioxabenzofos

Formula


C8H9O3PS

CAS


3811-49-2

IUPAC name


2-methoxy-4H-1,3,2-benzodioxaphosphorin 2-sulfide

SMILES


COP1(=S)OCc2ccccc2O1

INCHI


InChI=1S/C8H9O3PS/c1-9-12(13)10-6-7-4-2-3-5-8(7)11-12/h2-5H,6H2,1H3

Physicochemical Properties

Molecular weight:

216.194

Molar refractivity:

58.472

Num. bonds:

14

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

13

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

40.05

Lipophilicity

ALogP:

1.675

MLogP:

1.79

XLogP:

2.151

Water Solubility

CLogS:

-1.901

Geometric

PPSA-1:

413.805

PNSA-1:

114.647

RPCS:

3.371

RNCS:

8.115

THSA:

454.142

TPSA:

74.31

RHSA:

0.859

RPSA:

0.141

Electrostatic

RPCG:

0.273

RNCG:

0.286

Flexibility

Num. Rot. bonds:

1

Frac. of Rot. bonds:

0.071

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

69.59
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.192

QEI:

0.675

Gau:

5.883