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C16H11NO4ClFS | Cheminformatics
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3-chloro-4-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride

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