chempirical

1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene

C7H6FNO4SCAS 453-72-5219.19 g/mol

Open in Covalent MOL file
SOOFN+OO−
Aryl halideNitroSulfone

Properties

Molecular formula
C7H6FNO4S
Molar mass
219.19 g/mol
Exact mass
219.0002 Da
Melting point
156 °C
logP
1.14Crippen estimate
Polar surface area
77.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
453-72-5
SMILES
CS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIKey
OUSNDSFSTBZESM-UHFFFAOYSA-N
InChI
InChI=1S/C7H6FNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3

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Names and synonyms

11 names
  • Benzene, 1-fluoro-4-(methylsulfonyl)-2-nitro-
  • Sulfone, 4-fluoro-3-nitrophenyl methyl
  • 1-Fluoro-2-nitro-4-methylsulfonylbenzene
  • 4-Fluoro-3-nitrophenyl methyl sulfone
  • NSC 226257
  • 1-Fluoro-4-methylsulfonyl-2-nitrobenzene
  • 2-Fluoro-5-methylsulfonyl-1-nitrobenzene
  • 4-(Methylsulfonyl)-2-nitrofluorobenzene
  • 1-Fluoro-4-methanesulfonyl-2-nitrobenzene
  • (3-Nitro-4-fluorophenyl)methyl sulfone
  • 2-Fluoro-5-methylsulphonylnitrobenzene

Work with 1-Fluoro-4-(methylsulfonyl)-2-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

Elsewhere

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