1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose

Base Information

• Chemical Name: 1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose
• CAS No.: 15592-36-6
• Molecular Formula: C₁₁H₂₀NO₁₁S₃*K
• Molecular Weight: 477.576
• European Community (EC) Number: 239-664-3
• Metabolomics Workbench ID: 53190
• Mol file: 15592-36-6.mol

Synonyms:Glucocheirolin;3-Methylsufonylpropyl glucosinolate;1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose;15592-36-6;CHEBI:5400

Chemical Property of 1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose

Chemical Property:

• Melting Point: 168 °C
• PSA: 245.14000
• LogP: -0.70380
• XLogP3: -2.2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 8
• Exact Mass: 438.01984897
• Heavy Atom Count: 26
• Complexity: 668

Purity/Quality:

99% ^*data from raw suppliers

GLUCOCHEIROLIN 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

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