Glucotropeolin
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-sulfooxyethanimidothioate
Also Known As: Glucotropaeolin|Glucotropeolin|Benzyl glucosinolate|Glucotropaeolin (Benzyl-GS)|[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-sulfooxyethanimidothioate|beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)benzeneethanimidate)|((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl) 2-phenyl-N-sulfooxy-ethanimidothioate|[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 2-phenyl-N-sulfooxy-ethanimidothioate
| Molecular Formula | C14H19NO9S2 |
|---|---|
| Molecular Weight | 409.0501 g/mol |
| LogP | -0.2 |
| Topological Polar Surface Area | 200.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 7 |
| Exact Mass | 409.0501 |
| Monoisotopic Mass | 409.0501 |
| Heavy Atoms | 26 |
| Complexity | 573.0 |
Chemical Identifiers
| CAS Number | 5115-71-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| InChIKey | QQGLQYQXUKHWPX-LPUQOGTASA-N |
Product Overview
Glucotropeolin (CAS 5115-71-9), 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] 2-phenyl-N-sulfooxyethanimidothioate.