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Common name


flursulamid

Formula


C12H10F17NO2S

CAS


31506-34-0

IUPAC name


N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanesulfonamide

SMILES


CCCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

INCHI


InChI=1S/C12H10F17NO2S/c1-2-3-4-30-33(31,32)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h30H,2-4H2,1H3

Physicochemical Properties

Molecular weight:

555.251

Molar refractivity:

67.296

Num. bonds:

32

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

33

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

17

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

32.21

Lipophilicity

ALogP:

3.593

MLogP:

0.47

XLogP:

7.937

Water Solubility

CLogS:

-6.351

Geometric

PPSA-1:

234.277

PNSA-1:

506.922

RPCS:

2.841

RNCS:

0.264

THSA:

652.859

TPSA:

88.339

RHSA:

0.881

RPSA:

0.119

Electrostatic

RPCG:

0.117

RNCG:

0.053

Flexibility

Num. Rot. bonds:

12

Frac. of Rot. bonds:

0.375

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

7

topoDiameter:

14

TopoPSA:

54.55
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.333

QEI:

0.336

Gau:

4.658