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Common name


chloramine phosphorus

Formula


C4H9Cl3NO3PS

CAS


73447-20-8

IUPAC name


O,S-dimethyl N-(2,2,2-trichloro-1-hydroxyethyl)phosphoramidothioate

SMILES


COP(=O)(NC(C(Cl)(Cl)Cl)O)SC

INCHI


InChI=1S/C4H9Cl3NO3PS/c1-11-12(10,13-2)8-3(9)4(5,6)7/h3,9H,1-2H3,(H,8,10)

Physicochemical Properties

Molecular weight:

288.517

Molar refractivity:

56.676

Num. bonds:

12

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

13

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

3

Num. H-bond acc:

4

Num. H-bond donors:

2

Complexity of system:

12.09

Lipophilicity

ALogP:

1.481

MLogP:

0.91

XLogP:

1.146

Water Solubility

CLogS:

-1.94

Geometric

PPSA-1:

146.289

PNSA-1:

301.5

RPCS:

0.315

RNCS:

5.548

THSA:

324.05

TPSA:

123.739

RHSA:

0.724

RPSA:

0.276

Electrostatic

RPCG:

0.204

RNCG:

0.241

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.417

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

3

topoDiameter:

6

TopoPSA:

93.67
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.421

QEI:

0.697

Gau:

6.402