Sinigrin

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Formula C10H17NO9S2
IUPAC Name [(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1e)-n-sulfooxybut-3-enimidothioate
Molecular Mass 359.373 g·mol−1
Heat of Formation -1397.3 ± 16.7 kJ·mol−1
Dipole Moment 5.53 ± 1.08 D
Volume 376.97 Å 3
Surface Area 315.2 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy -0.92 ± eV
Point Group Symmetry C1
InChIKey PHZOWSSBXJXFOR-VSRRPCAUSA-N
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