chempirical

4-(Trifluoromethylsulphinyl)nitrobenzene

C7H4F3NO3SCAS 394-60-5239.17 g/mol

Open in Covalent MOL file
N+OO−SOFFF
Alkyl halideNitroSulfoxide

Properties

Molecular formula
C7H4F3NO3S
Molar mass
239.17 g/mol
Exact mass
238.9864 Da
logP
2.22Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
394-60-5
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)C(F)(F)F
InChIKey
FEEZTKJJCSPLDF-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3NO3S/c8-7(9,10)15(14)6-3-1-5(2-4-6)11(12)13/h1-4H

Weigh it out

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Work with 4-(Trifluoromethylsulphinyl)nitrobenzene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Dinitrobenzene100-25-452 % similar 4-Nitrobenzotrifluoride402-54-051 % similar 4-(Trifluoromethylthio)nitrobenzene403-66-747 % similar 4-(Trifluoromethoxy)nitrobenzene713-65-547 % similar 4-Fluoronitrobenzene350-46-947 % similar 4,4'-Dinitro-1,1'-biphenyl1528-74-147 % similar 4-Nitro-1,1′-biphenyl92-93-346 % similar 1,2-Bis(4-nitrophenyl)ethane736-30-144 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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