3-(Difluoromethyl)-1-(4-Methoxyphenyl)-5-{4-[(R)-Methylsulfinyl]Phenyl}-1H-Pyrazole

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Properties Simple | Detailed

Formula C18H16F2N2O2S
IUPAC Name 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-[4-[(r)-methylsulfinyl]phenyl]pyrazol-1-ium-2-ide
Molecular Mass 362.394 g·mol−1
Heat of Formation -285.4 ± 16.7 kJ·mol−1
Dipole Moment 4.78 ± 1.08 D
Volume 407.94 Å 3
Surface Area 356.53 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -0.80 ± eV
Point Group Symmetry C1
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InChIKey JJAPPCJXQFKMJL-RUZDIDTESA-N
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