Benzyl glucosinolate
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate
Also Known As: Glucotropeolin|Glucotropaeolin|Benzyl glucosinolate|[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate|1-S-[(1Z)-2-phenyl-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose|((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1Z)-2-phenyl-N-sulfooxyethanimidothioate
| Molecular Formula | C14H19NO9S2 |
|---|---|
| Molecular Weight | 409.0501 g/mol |
| LogP | -1.1049 |
| Topological Polar Surface Area | 166.11 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 409.0501 |
| Monoisotopic Mass | 409.0501 |
| Heavy Atoms | 26 |
| Complexity | 710.38745 |
Chemical Identifiers
| CAS Number | 499-26-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)C/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
Product Overview
Benzyl glucosinolate (CAS 499-26-3), with molecular formula C14H19NO9S2 and molecular weight 409.0501 g/mol. IUPAC: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate.
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