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Potassium 6-(3-(perfluorohexyl)sulfonyloxyphenylaminocarbonyl)perchlorobenzoate

CAS Number: 68815-72-5
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[O-]C(c(c(C(Nc1cc(OS(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)ccc1)=O)c(c(Cl)c1Cl)Cl)c1Cl)=O.[K+]
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: low
Formula
K.C20H5NO6Cl4F13S
Molecular Weight
776.113
Drug-likeness
-126.58
CAS
68815-72-5
InChI key
IOTKRYWDXPLNIV-UHFFFAOYSA-M
SMILES
[O-]C(c(c(C(Nc1cc(OS(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)ccc1)=O)c(c(Cl)c1Cl)Cl)c1Cl)=O.[K+]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: low | Reproductive effective: high
PropertyValue
CAS Number 68815-72-5
Molecule Name Potassium 6-(3-(perfluorohexyl)sulfonyloxyphenylaminocarbonyl)perchlorobenzoate
Molecular Formula K.C20H5NO6Cl4F13S
SMILES [O-]C(c(c(C(Nc1cc(OS(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)ccc1)=O)c(c(Cl)c1Cl)Cl)c1Cl)=O.[K+]
InChI InChI=1S/C20H6Cl4F13NO6S.K/c21-9-7(8(14(40)41)10(22)12(24)11(9)23)13(39)38-5-2-1-3-6(4-5)44-45(42,43)20(36,37)18(31,32)16(27,28)15(25,26)17(29,30)19(33,34)35;/h1-4H,(H,38,39)(H,40,41);/q;+1/p-1
InChI Key IOTKRYWDXPLNIV-UHFFFAOYSA-M
CanonicalSyTyLFy 1bd4294a0197caa7
TotalMolweight 815.211
Molecular Weight 776.113
MonoisotopicMass 773.838406
CLogP 6.8223
CLogS -11.455
H Acceptors 7
H Donors 1
TotalSurfaceArea 432.78
Relative PSA 0.20888
PolarSurfaceArea 120.98
Drug-likeness -126.58
Mutagenic high
Tumorigenic high
Reproductive Effective high
Irritant low
Nasty Functions polyhalo aromatic ring
Shape Index 0.42222
Molecula Flexibility 0.63555
Molecular Complexity 0.96742
Fragments 2
Non HAtoms 45
NonCHAtoms 25
Electronegative Atoms 25
Rotatable Bond 11
Rings Closures 2
Small Rings 2
Aromatic Rings 2
Aromatic Atoms 12
Sp3Atoms 9
Symmetricatoms 8
Amides 1
AcidicOxygens 1

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