Benzylglucosinolate

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Properties Simple | Detailed

Formula C14H19NO9S2
IUPAC Name [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1e)-2-phenyl-n-sulfooxy-ethanimidothioate
Molecular Mass 409.432 g·mol−1
Heat of Formation -1377.0 ± 16.7 kJ·mol−1
Dipole Moment 3.74 ± 1.08 D
Volume 425.27 Å 3
Surface Area 339.2 Å 2
HOMO Energy -9.30 ± 0.55 eV
LUMO Energy -0.99 ± eV
Point Group Symmetry C1
Synonyms
  • [[2-phenyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-ethylidene]amino] hydrogen sulfate
  • [[2-phenyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] hydrogen sulfate
  • [[2-phenyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-ethylidene]amino] hydrogen sulfate
  • [[2-phenyl-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]thio]ethylidene]amino] hydrogen sulfate
  • [[2-phenyl-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]ethylidene]amino] hydrogen sulfate
  • beta-d-glucopyranose, 1-thio-, 1-(n-(sulfooxy)benzeneethanimidate)
CAS Number(s)
  • 101072-67-7
  • 11045-60-6
InChIKey QQGLQYQXUKHWPX-BXLHIMNRSA-N
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