[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfonyl-N-sulfooxypentanimidothioate
Basic information
- CAS
74542-16-8- Standard SMILES
CS(=O)(=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
WJMGSLJQEIYHOF-KALKGZTMSA-N- Molecular formula
- C12H23NO11S3
- Average molar mass
- 453.5 g/mol
- Monoisotopic mass
- 453.04332407
Names & identifiers
- Preferred name
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfonyl-N-sulfooxypentanimidothioate
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfonyl-N-sulfooxypentanimidothioate
Names & synonyms
4-Methylsulfonylbutyl glucosinolateDKK7R8GMD2beta-D-Glucopyranose, 1-thio-, 1-[5-(methylsulfonyl)-N-(sulfooxy)pentanimidate][(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfonyl-N-sulfooxypentanimidothioate
Database identifiers
- CAS
74542-16-8- PubChem CID
- 9548640
- UNII
- DKK7R8GMD2
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 242 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 10
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 697
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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