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Common name


sulcofuron

Formula


C19H12Cl4N2O5S

CAS


24019-05-4

IUPAC name


5-chloro-2-[4-chloro-2-[[[(3,4-dichlorophenyl)amino]carbonyl]amino]phenoxy]benzenesulfonic acid

SMILES


c1cc(c(cc1Cl)NC(=O)Nc1ccc(c(c1)Cl)Cl)Oc1ccc(cc1S(=O)(=O)O)Cl

INCHI


InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)

Physicochemical Properties

Molecular weight:

522.186

Molar refractivity:

124.852

Num. bonds:

33

Num. double bonds:

13

Num. triple bonds:

0

Num. heavy atoms:

31

Num. nitrogen atom:

2

Num. oxygen atoms:

5

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

4

Num. H-bond acc:

6

Num. H-bond donors:

3

Complexity of system:

159.12

Lipophilicity

ALogP:

2.221

MLogP:

2.23

XLogP:

2.467

Water Solubility

CLogS:

-6.99

Geometric

PPSA-1:

328.981

PNSA-1:

544.688

RPCS:

0.456

RNCS:

0.596

THSA:

792.127

TPSA:

81.542

RHSA:

0.907

RPSA:

0.093

Electrostatic

RPCG:

0.121

RNCG:

0.125

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.182

Photostability

Num. arom. bonds:

20

Num. arom. atoms:

20

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

8

topoDiameter:

15

TopoPSA:

89.05
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.613

QEI:

0.201

Gau:

3.891