4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid

C19H19FO5S — CID 91385077

IUPAC4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid
SMILESCS(=O)(=O)c1ccc(C(CO)=C(CCC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FO5S/c1-26(24,25)16-8-4-14(5-9-16)18(12-21)17(10-11-19(22)23)13-2-6-15(20)7-3-13/h2-9,21H,10-12H2,1H3,(H,22,23)
InChIKeyWORQJGLZVBTSDK-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.00
Rot. Bonds7

About 4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid

4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid (PubChem CID 91385077) has the molecular formula C19H19FO5S and a molecular weight of 378.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid
PubChem CID91385077
Molecular FormulaC19H19FO5S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid
SMILESCS(=O)(=O)c1ccc(C(CO)=C(CCC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FO5S/c1-26(24,25)16-8-4-14(5-9-16)18(12-21)17(10-11-19(22)23)13-2-6-15(20)7-3-13/h2-9,21H,10-12H2,1H3,(H,22,23)
InChIKeyWORQJGLZVBTSDK-UHFFFAOYSA-N
XLogP3.00
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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trans-Sulindac
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3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
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CID 10830394

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid?
The IUPAC name of 4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid (CID 91385077) is 4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid is CS(=O)(=O)c1ccc(C(CO)=C(CCC(=O)O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid?
The InChIKey is WORQJGLZVBTSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO5S/c1-26(24,25)16-8-4-14(5-9-16)18(12-21)17(10-11-19(22)23)13-2-6-15(20)7-3-13/h2-9,21H,10-12H2,1H3,(H,22,23).
What are the key properties of 4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid?
4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid has a molecular weight of 378.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid is sourced from PubChem (CID 91385077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).