4-Methoxy-3-Indolylmethyl Glucosinolate

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Properties Simple | Detailed

Formula C17H22N2O10S2
IUPAC Name [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1z)-n-hydroxysulfonyloxy-2-(4-methoxy-1h-indol-3-yl)ethanimidothioate
Molecular Mass 478.494 g·mol−1
Heat of Formation 741.4 ± 16.7 kJ·mol−1
Dipole Moment 8.21 ± 1.08 D
Volume 462.76 Å 3
Surface Area 401.95 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -3.40 ± eV
Point Group Symmetry C1
Synonyms
  • 4-methoxyglucobrassicin
CAS Number(s)
  • 83327-21-3
InChIKey IIAGSABLXRZUSE-KYKLFQSUSA-M
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