3-chloro-4-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride

Formula:C16H11NO4ClFS Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-chloro-4-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride is a drug-like molecule.

MolName	3-chloro-4-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
MolecularFormula	C16H11NO4ClFS
Smiles	[O-][N+](c1cccc(/C=C/C=C/c(ccc(S(F)(=O)=O)c2)c2Cl)c1)=O
InChI	InChI=1S/C16H11ClFNO4S/c17-16-11-15(24(18,22)23)9-8-13(16)6-2-1-4-12-5-3-7-14(10-12)19(20)21/h1-11H
InChIK	QWNWLAJAFLADNQ-UHFFFAOYSA-N
TotalMolweight	367.783
Molweight	367.783
MonoisotopicMass	367.008134
CLogP	4.2853
CLogS	-3.675
H Acceptors	5
TotalSurfaceArea	260.04
Relative PSA	0.22689
PolarSurfaceArea	88.34
Druglikeness	-10.202
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	acyl-halogenide type; aromatic nitro
Shape Index	0.625
Fragments	1
Non HAtoms	24
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	1
AcidicOxygens	1
StereoCon

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