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

C19H19FO5S — CID 90811786

IUPAC5-(4-fluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid
SMILESCS(=O)(=O)c1ccc(C(CCC(=O)O)=C(CO)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FO5S/c1-26(24,25)16-8-4-13(5-9-16)17(10-11-19(22)23)18(12-21)14-2-6-15(20)7-3-14/h2-9,21H,10-12H2,1H3,(H,22,23)
InChIKeyJCLUYMZWLPPNMG-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.00
Rot. Bonds7

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

5-(4-fluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid (PubChem CID 90811786) has the molecular formula C19H19FO5S and a molecular weight of 378.42 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid
PubChem CID90811786
Molecular FormulaC19H19FO5S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name5-(4-fluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid
SMILESCS(=O)(=O)c1ccc(C(CCC(=O)O)=C(CO)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FO5S/c1-26(24,25)16-8-4-13(5-9-16)17(10-11-19(22)23)18(12-21)14-2-6-15(20)7-3-14/h2-9,21H,10-12H2,1H3,(H,22,23)
InChIKeyJCLUYMZWLPPNMG-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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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid?
The IUPAC name of 5-(4-fluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid (CID 90811786) is 5-(4-fluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid?
The canonical SMILES for 5-(4-fluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid is CS(=O)(=O)c1ccc(C(CCC(=O)O)=C(CO)c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid?
The InChIKey is JCLUYMZWLPPNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO5S/c1-26(24,25)16-8-4-13(5-9-16)17(10-11-19(22)23)18(12-21)14-2-6-15(20)7-3-14/h2-9,21H,10-12H2,1H3,(H,22,23).
What are the key properties of 5-(4-fluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid?
5-(4-fluorophenyl)-6-hydroxy-4-(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 5-(4-fluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid is sourced from PubChem (CID 90811786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).