2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid

C23H21FO3S — CID 172695903

IUPAC2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid
SMILESCC(c1ccc(-c2ccccc2F)cc1)S(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H21FO3S/c1-16(28(27)22(23(25)26)15-17-7-3-2-4-8-17)18-11-13-19(14-12-18)20-9-5-6-10-21(20)24/h2-14,16,22H,15H2,1H3,(H,25,26)
InChIKeyCHXIBNBWTXQDPU-UHFFFAOYSA-N
MW396.48 g/mol
LogP5.00
Rot. Bonds7

About 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid

2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid (PubChem CID 172695903) has the molecular formula C23H21FO3S and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid
PubChem CID172695903
Molecular FormulaC23H21FO3S
Molecular Weight396.48 g/mol
Exact Mass396.12
IUPAC Name2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid
SMILESCC(c1ccc(-c2ccccc2F)cc1)S(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H21FO3S/c1-16(28(27)22(23(25)26)15-17-7-3-2-4-8-17)18-11-13-19(14-12-18)20-9-5-6-10-21(20)24/h2-14,16,22H,15H2,1H3,(H,25,26)
InChIKeyCHXIBNBWTXQDPU-UHFFFAOYSA-N
XLogP5.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-3-[4-(2-fluorophenyl)phenyl]propanoic acid;hydrochloride
CID 118157927
2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid
CID 54883315
2-[4-(2-fluorophenyl)phenyl]propanoic acid;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 67714833
1-[4-(2-fluorophenyl)phenyl]-3-methylbutan-2-one
CID 82541250
3-(4-fluoro-3-phenylphenyl)-2-methylpropanoic acid
CID 117399352
2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid
CID 60982139
1-[4-(2-fluorophenyl)phenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one
CID 143676805
1-fluoro-2-[4-(1-methylsulfonylethyl)phenyl]benzene
CID 21496263
1-[4-(2-fluorophenyl)phenyl]-2-(2-hydroxyethylsulfinyl)ethanol
CID 21496248
1,4-bis(2-fluorophenyl)benzene
CID 58121760
2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid
CID 116975229
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid (CID 172695903) is 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid is CC(c1ccc(-c2ccccc2F)cc1)S(=O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid?
The InChIKey is CHXIBNBWTXQDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO3S/c1-16(28(27)22(23(25)26)15-17-7-3-2-4-8-17)18-11-13-19(14-12-18)20-9-5-6-10-21(20)24/h2-14,16,22H,15H2,1H3,(H,25,26).
What are the key properties of 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid?
2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid has a molecular weight of 396.48 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfinyl]-3-phenylpropanoic acid is sourced from PubChem (CID 172695903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).