Basic information
- CAS
88162-43-0- Standard SMILES
COc1ccc(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC- InChIKey
QSRPUECPQQYEBY-STPBKMPXSA-N- Molecular formula
- C16H23NO11S2
- Average molar mass
- 469.5 g/mol
- Monoisotopic mass
- 469.0712529
Names & identifiers
- Preferred name
- 3,4-Dimethoxybenzylglucosinolate
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate
Names & synonyms
3,4-DimethoxybenzylglucosinolateSCHEMBL30484219beta-D-Glucopyranose, 1-thio-, 1-(3,4-dimethoxy-N-(sulfooxy)benzeneethanimidate)
Database identifiers
- CAS
88162-43-0- PubChem CID
- 56841015
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 218 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 671
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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