6-((4-Carboxy-2-methoxyphenyl)methylthio)-5-hydroxy-9-(4-heptylphenyl)-7-nonenoic acid

Base Information

• Chemical Name: 6-((4-Carboxy-2-methoxyphenyl)methylthio)-5-hydroxy-9-(4-heptylphenyl)-7-nonenoic acid
• CAS No.: 112682-32-3
• Molecular Formula: C31H42 O6 S
• Molecular Weight: 542.7266
• ChEMBL ID: CHEMBL158587
• Mol file: 112682-32-3.mol

Synonyms:6-((4-carboxy-2-methoxyphenyl)methylthio)-5-hydroxy-9-(4-heptylphenyl)-7-nonenoic acid;U 19052;U-19052;U19052

Chemical Property of 6-((4-Carboxy-2-methoxyphenyl)methylthio)-5-hydroxy-9-(4-heptylphenyl)-7-nonenoic acid

Chemical Property:

• Vapor Pressure: 6.57E-23mmHg at 25°C
• Boiling Point: 738.6°Cat760mmHg
• Flash Point: 400.5°C
• PSA: 129.36000
• Density: 1.161g/cm³
• LogP: 6.92280
• XLogP3: 7.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 19
• Exact Mass: 542.27021023
• Heavy Atom Count: 38
• Complexity: 690

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC1=CC=C(C=C1)CC=CC(C(CCCC(=O)O)O)SCC2=C(C=C(C=C2)C(=O)O)OC
• Isomeric SMILES: CCCCCCCC1=CC=C(C=C1)C/C=C\[C@H]([C@H](CCCC(=O)O)O)SCC2=C(C=C(C=C2)C(=O)O)OC