3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid

C22H23FO5S — CID 73354950

IUPAC3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid
SMILESCS(=O)(=O)CCCOCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIInChI=1S/C22H23FO5S/c1-29(26,27)14-4-13-28-16-20-6-3-2-5-18(20)9-7-17-8-10-19(21(23)15-17)11-12-22(24)25/h2-3,5-6,8,10,15H,4,11-14,16H2,1H3,(H,24,25)
InChIKeyNPKSNKFRLYXDLG-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.19
Rot. Bonds9

About 3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid

3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid (PubChem CID 73354950) has the molecular formula C22H23FO5S and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid
PubChem CID73354950
Molecular FormulaC22H23FO5S
Molecular Weight418.49 g/mol
Exact Mass418.13
IUPAC Name3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid
SMILESCS(=O)(=O)CCCOCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIInChI=1S/C22H23FO5S/c1-29(26,27)14-4-13-28-16-20-6-3-2-5-18(20)9-7-17-8-10-19(21(23)15-17)11-12-22(24)25/h2-3,5-6,8,10,15H,4,11-14,16H2,1H3,(H,24,25)
InChIKeyNPKSNKFRLYXDLG-UHFFFAOYSA-N
XLogP3.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid (CID 73354950) is 3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid is CS(=O)(=O)CCCOCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid?
The InChIKey is NPKSNKFRLYXDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO5S/c1-29(26,27)14-4-13-28-16-20-6-3-2-5-18(20)9-7-17-8-10-19(21(23)15-17)11-12-22(24)25/h2-3,5-6,8,10,15H,4,11-14,16H2,1H3,(H,24,25).
What are the key properties of 3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid?
3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid has a molecular weight of 418.49 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[2-[2-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 73354950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).