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Common name


sodium pentachlorophenoxide

Formula


C6Cl5NaO

CAS


131-52-2

IUPAC name


2,3,4,5,6-pentachlorophenol sodium salt

SMILES


c1(c(c(c(c(c1Cl)Cl)[O-])Cl)Cl)Cl.[Na+]

INCHI


InChI=1S/C6HCl5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1

Physicochemical Properties

Molecular weight:

263.847

Molar refractivity:

56.142

Num. bonds:

12

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

0

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

5

Num. H-bond acc:

0

Num. H-bond donors:

1

Complexity of system:

12.06

Lipophilicity

ALogP:

2.684

MLogP:

1.46

XLogP:

3.62

Water Solubility

CLogS:

-5.531

Geometric

PPSA-1:

116.591

PNSA-1:

369.982

RPCS:

3.774

RNCS:

8.948

THSA:

444.825

TPSA:

78.045

RHSA:

0.914

RPSA:

0.086

Electrostatic

RPCG:

0.221

RNCG:

0.362

Flexibility

Num. Rot. bonds: 0

0

Frac. of Rot. bonds:

0

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

5

TopoPSA:

20.23
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.445

QEF:

0.499

Gau:

5.89479