4-Oxo-6-[(2-Pyrimidinylsulfanyl)Methyl]-4H-Pyran-3-Yl 4-Nitrobenzoate

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Properties Simple | Detailed

Formula C17H12N3O6S+
IUPAC Name [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate
Molecular Mass 386.359 g·mol−1
Heat of Formation -222.1 ± 16.7 kJ·mol−1
Dipole Moment 8.92 ± 1.08 D
Volume 410.94 Å 3
Surface Area 368.57 Å 2
HOMO Energy -9.30 ± 0.55 eV
LUMO Energy -1.76 ± eV
Point Group Symmetry C1
Synonyms
  • 4-nitrobenzoic acid [4-keto-6-[(pyrimidin-2-ylthio)methyl]pyran-3-yl] ester
  • 4-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester
InChIKey UASIRTUMPRQVFY-UHFFFAOYSA-N
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