4,4'-[(1,6-Dioxo-1,6-Hexanediyl)Bis(Oxy)]Bis(3-Nitrobenzenesulfonic Acid)

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Properties Simple | Detailed

Formula C18H16N2O14S2
IUPAC Name 3-nitro-4-[6-(2-nitro-4-sulfo-phenoxy)-6-oxo-hexanoyl]oxy-benzenesulfonic acid
Molecular Mass 548.455 g·mol−1
Heat of Formation -1747.2 ± 16.7 kJ·mol−1
Dipole Moment 8.88 ± 1.08 D
Volume 527.38 Å 3
Surface Area 373.48 Å 2
HOMO Energy -10.67 ± 0.55 eV
LUMO Energy -1.94 ± eV
Point Group Symmetry C1
Synonyms
  • 2-nitro-4-sulfophenyl adipate
  • 2-nspa
  • 3-nitro-4-[6-(2-nitro-4-sulfophenoxy)-1,6-dioxohexoxy]benzenesulfonic acid
  • 3-nitro-4-[6-(2-nitro-4-sulfophenoxy)-6-oxohexanoyl]oxybenzenesulfonic acid
  • 4-[6-keto-6-(2-nitro-4-sulfo-phenoxy)hexanoyl]oxy-3-nitro-benzenesulfonic acid
  • bis(2-nitro-4-sulfophenyl) hexanedioate
  • hexanedioic acid, bis(2-nitro-4-sulfophenyl) ester
CAS Number(s)
  • 143392-33-0
InChIKey KRLNEJSSUSJBSO-UHFFFAOYSA-N
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