Sinigrin hydrate
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybut-3-enimidothioate
Also Known As: Sinigrin hydrate|[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybut-3-enimidothioate
CAS: 3952-98-5
| Molecular Formula | C10H17NO9S2 |
|---|---|
| Molecular Weight | 359.0345 g/mol |
| LogP | -1.7715 |
| Topological Polar Surface Area | 166.11 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 359.0345 |
| Monoisotopic Mass | 359.0345 |
| Heavy Atoms | 22 |
| Complexity | 506.52658 |
Chemical Identifiers
| CAS Number | 3952-98-5 |
|---|---|
| SMILES | C=CC/C(=N/OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O |
Product Overview
Sinigrin hydrate (CAS 3952-98-5), with molecular formula C10H17NO9S2 and molecular weight 359.0345 g/mol. IUPAC: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybut-3-enimidothioate.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
View MSDS →
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