3-(2-fluorophenyl)-3-phenylsulfanylpropanoic acid

C15H13FO2S — CID 54386794

IUPAC3-(2-fluorophenyl)-3-phenylsulfanylpropanoic acid
SMILESO=C(O)CC(Sc1ccccc1)c1ccccc1F
InChIInChI=1S/C15H13FO2S/c16-13-9-5-4-8-12(13)14(10-15(17)18)19-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,18)
InChIKeyVDUWAGJBDFDZLP-UHFFFAOYSA-N
MW276.33 g/mol
LogP4.13
Rot. Bonds5

About 3-(2-fluorophenyl)-3-phenylsulfanylpropanoic acid

3-(2-fluorophenyl)-3-phenylsulfanylpropanoic acid (PubChem CID 54386794) has the molecular formula C15H13FO2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-3-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-3-phenylsulfanylpropanoic acid
PubChem CID54386794
Molecular FormulaC15H13FO2S
Molecular Weight276.33 g/mol
Exact Mass276.06
IUPAC Name3-(2-fluorophenyl)-3-phenylsulfanylpropanoic acid
SMILESO=C(O)CC(Sc1ccccc1)c1ccccc1F
InChIInChI=1S/C15H13FO2S/c16-13-9-5-4-8-12(13)14(10-15(17)18)19-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,18)
InChIKeyVDUWAGJBDFDZLP-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2-fluorophenyl)-3-phenylsulfanylpropanoic 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-fluorophenyl)-3-phenylsulfanylpropanoic acid?
The IUPAC name of 3-(2-fluorophenyl)-3-phenylsulfanylpropanoic acid (CID 54386794) is 3-(2-fluorophenyl)-3-phenylsulfanylpropanoic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-3-phenylsulfanylpropanoic acid?
The canonical SMILES for 3-(2-fluorophenyl)-3-phenylsulfanylpropanoic acid is O=C(O)CC(Sc1ccccc1)c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-3-phenylsulfanylpropanoic acid?
The InChIKey is VDUWAGJBDFDZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2S/c16-13-9-5-4-8-12(13)14(10-15(17)18)19-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,18).
What are the key properties of 3-(2-fluorophenyl)-3-phenylsulfanylpropanoic acid?
3-(2-fluorophenyl)-3-phenylsulfanylpropanoic acid has a molecular weight of 276.33 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-3-phenylsulfanylpropanoic acid is sourced from PubChem (CID 54386794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).