[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxypent-4-enimidothioate

Base Information

• Chemical Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxypent-4-enimidothioate
• CAS No.: 31362-92-2
• Molecular Formula: C11H19 N O10 S2
• Molecular Weight: 389.4
• DSSTox Substance ID: DTXSID501021971
• Mol file: 31362-92-2.mol

Synonyms:2-hydroxybut-3-enylglucosinolate

Chemical Property of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxypent-4-enimidothioate

Chemical Property:

• Density: 1.79g/cm³
• XLogP3: -1.9
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 389.04503815
• Heavy Atom Count: 24
• Complexity: 548

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O
• Isomeric SMILES: C=CC(C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O