chempirical

Bis(4-nitrophenyl) disulfide

C12H8N2O4S2CAS 100-32-3308.33 g/mol

Open in Covalent MOL file
ON+O−SSN+OO−
DisulfideNitro

Properties

Molecular formula
C12H8N2O4S2
Molar mass
308.33 g/mol
Exact mass
307.9925 Da
Melting point
181 °C
logP
4.30Crippen estimate
Polar surface area
86.3 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)Health Hazard (GHS08)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, P501

Identifiers

CAS number
100-32-3
SMILES
O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2)cc1
InChIKey
KWGZRLZJBLEVFZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2O4S2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18/h1-8H

Weigh it out

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Names and synonyms

14 names · show all
  • Disulfide, bis(4-nitrophenyl)
  • Disulfide, bis(p-nitrophenyl)
  • Bis(p-nitrophenyl) disulfide
  • p-Nitrophenyl disulfide
  • p,p′-Dinitrodiphenyl disulfide
  • 4,4′-Dinitrodiphenyl disulfide
  • Di-4-nitrophenyl disulfide
  • Di(p-nitrophenyl) disulfide
  • NSC 677446
  • NSC 4566
  • Bis(p-nitrophenyl)disulfide
  • 1-Nitro-4-[(4-nitrophenyl)disulfanyl]benzene
  • 1,2-Bis(4-nitrophenyl)disulfane
  • 1,1′-Dithiobis(4-nitrobenzene)

Work with Bis(4-nitrophenyl) disulfide

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

p-Nitrophenyl sulfide1223-31-075 % similar 1,4-Dinitrobenzene100-25-471 % similar 4-Nitrothioanisole701-57-567 % similar 4-Nitrophenyl phenyl sulfide952-97-664 % similar 4,4'-Dinitro-1,1'-biphenyl1528-74-163 % similar 4-Nitrotoluene99-99-062 % similar 4-[(4-Nitrophenyl)thio]benzenamine101-59-760 % similar 4-Chloro-4'-nitrodiphenyl sulfide21969-11-960 % similar

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

Same formula

Bis(2-nitrophenyl) disulfide1155-00-6 6,6'-Dithiodinicotinic acid15658-35-2 Bis(3-nitrophenyl) disulfide537-91-7

Elsewhere

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