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Common name


flusulfamide

Formula


C13H7Cl2F3N2O4S

CAS


106917-52-6

IUPAC name


4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide

SMILES


c1cc(c(cc1N(=O)=O)Cl)NS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl

INCHI


InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H

Physicochemical Properties

Molecular weight:

413.946

Molar refractivity:

89.573

Num. bonds:

26

Num. double bonds:

9

Num. triple bonds:

0

Num. heavy atoms:

25

Num. nitrogen atom:

2

Num. oxygen atoms:

4

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

5

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

76.12

Lipophilicity

ALogP:

2.83

MLogP:

1.57

XLogP:

2.834

Water Solubility

CLogS:

-5.87

Geometric

PPSA-1:

180.161

PNSA-1:

470.516

RPCS:

0

RNCS:

4.46

THSA:

579.981

TPSA:

107.05

RHSA:

0.891

RPSA:

0.109

Electrostatic

RPCG:

0.235

RNCG:

0.116

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.192

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

97.69
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.297

QEF:

0.445

Gau:

6.90388