Methyl 3-Chloro-2-[(5-Ethoxy-7-Fluoro-[1,2,4]Triazolo[1,5-C]Pyrimidin-4-Ium-7-Ylium-2-Yl)Sulfonylamino]Benzoate
Properties
Property | Value |
---|---|
Formula | C15H15ClFN5O5S+ |
IUPAC Name | methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-4-ium-7-ylium-2-yl)sulfonylamino]benzoate |
Molecular Mass | 431.827 g·mol−1 |
Heat of Formation | -593.6 ± 16.7 kJ·mol−1 |
Dipole Moment | 8.02 ± 1.08 D |
Volume | 434.27 Å 3 |
Surface Area | 361.97 Å 2 |
HOMO Energy | -9.64 ± 0.55 eV |
LUMO Energy | 1.60 ± eV |
Point Group Symmetry | C1 |
InChIKey | KMHFPORKGSMNLG-UHFFFAOYSA-O |
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Elements | C F H Cl O N S |