2-hydroxy-5-[5-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid

Base Information

• Chemical Name: 2-hydroxy-5-[5-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
• CAS No.: 355120-99-9
• Molecular Formula: C20H12O5S
• Molecular Weight: 364.37100
• NSC Number: 727418
• DSSTox Substance ID: DTXSID20416826
• Wikidata: Q82226404
• Mol file: 355120-99-9.mol

Synonyms:355120-99-9;2-hydroxy-5-[5-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid;AC1NSSRP;SCHEMBL14444606;DTXSID20416826;SMSF0005768;NSC727418;CB01290;NSC-727418;BIM-0000076.P001

Chemical Property of 2-hydroxy-5-[5-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid

Chemical Property:

• Boiling Point: 611.6±55.0 °C(Predicted)
• PSA: 113.04000
• Density: 1.509±0.06 g/cm3(Predicted)
• LogP: 4.67990
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 364.04054465
• Heavy Atom Count: 26
• Complexity: 603

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(=CC3=CC=C(O3)C4=CC(=C(C=C4)O)C(=O)O)S2
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)/C(=C\C3=CC=C(O3)C4=CC(=C(C=C4)O)C(=O)O)/S2

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