1,1'-Sulfonylbis(4-fluoro-3-nitrobenzene)

C12H6F2N2O6SCAS 312-30-1344.24 g/mol

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Aryl halideNitroSulfone

Properties

Molecular formula
C12H6F2N2O6S
Molar mass
344.24 g/mol
Exact mass
343.9915 Da
Melting point
193–194 °C
logP
2.61Crippen estimate
Polar surface area
120.4 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
312-30-1
SMILES
O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)ccc1F
InChIKey
KHAWDEWNXJIVCJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H6F2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H

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Names and synonyms

14 names · show all
  • 1,1′-Sulfonylbis[4-fluoro-3-nitrobenzene]
  • Benzene, 1,1′-sulfonylbis[4-fluoro-3-nitro-
  • Sulfone, bis(4-fluoro-3-nitrophenyl)
  • p,p′-Difluoro-m,m′-dinitrodiphenyl sulfone
  • DNDS
  • 4,4′-Difluoro-3,3′-dinitrodiphenyl sulfone
  • Bis(4-fluoro-3-nitrophenyl) sulfone
  • 3,3′-Dinitro-4,4′-difluorodiphenyl sulfone
  • 4-Fluoro-3-nitrophenyl sulfone
  • Bis(p-fluoro-m-nitrophenyl) sulfone
  • NSC 14153
  • Bis(4-fluoro-3-nitrobenzene)sulfone
  • 1-Fluoro-4-(4-fluoro-3-nitrobenzenesulfonyl)-2-nitrobenzene
  • 1-Fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene

Work with 1,1'-Sulfonylbis(4-fluoro-3-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

4-Fluoro-3-nitrobenzenesulfonamide406233-31-670 % similar 1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene453-72-570 % similar 2,5-Difluoronitrobenzene364-74-962 % similar 1-Fluoro-2,4-dinitrobenzene70-34-860 % similar 4-Fluoro-3-nitrophenol2105-96-657 % similar 4-Chloro-1-fluoro-2-nitrobenzene345-18-657 % similar 4-Bromo-1-fluoro-2-nitrobenzene364-73-857 % similar 1-Fluoro-4-iodo-2-nitrobenzene364-75-057 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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