2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid

C18H17FO5S — CID 54140882

IUPAC2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid
SMILESCS(=O)(=O)c1ccc(C(=C(CCO)C(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FO5S/c1-25(23,24)15-8-4-13(5-9-15)17(16(10-11-20)18(21)22)12-2-6-14(19)7-3-12/h2-9,20H,10-11H2,1H3,(H,21,22)
InChIKeyOAZRPVIYVJLXTF-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.50
Rot. Bonds6

About 2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid

2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid (PubChem CID 54140882) has the molecular formula C18H17FO5S and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid
PubChem CID54140882
Molecular FormulaC18H17FO5S
Molecular Weight364.39 g/mol
Exact Mass364.08
IUPAC Name2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid
SMILESCS(=O)(=O)c1ccc(C(=C(CCO)C(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FO5S/c1-25(23,24)15-8-4-13(5-9-15)17(16(10-11-20)18(21)22)12-2-6-14(19)7-3-12/h2-9,20H,10-11H2,1H3,(H,21,22)
InChIKeyOAZRPVIYVJLXTF-UHFFFAOYSA-N
XLogP2.50
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid
CID 70341639
(2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid
CID 67599689
ethyl (2E)-2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
CID 70288880
2-(4-fluoroanilino)-1-(4-methylsulfonylphenyl)ethanone
CID 102007898
2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone
CID 51072855
3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 70246798
ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate
CID 57053959
[2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate
CID 68819930
(Z)-2-(4-fluorophenyl)-2-(methylamino)-1-(4-methylsulfonylphenyl)ethenol
CID 142174465
2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 79729720
4-methylsulfonylbenzoic acid;1H-pyrrole
CID 175552248
2-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736591

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid (CID 54140882) is 2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid is CS(=O)(=O)c1ccc(C(=C(CCO)C(=O)O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid?
The InChIKey is OAZRPVIYVJLXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO5S/c1-25(23,24)15-8-4-13(5-9-15)17(16(10-11-20)18(21)22)12-2-6-14(19)7-3-12/h2-9,20H,10-11H2,1H3,(H,21,22).
What are the key properties of 2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid?
2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid has a molecular weight of 364.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid is sourced from PubChem (CID 54140882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).