2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid

C15H12F2O2S — CID 19927556

IUPAC2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid
SMILESO=C(O)C(CSc1ccccc1F)c1ccc(F)cc1
InChIInChI=1S/C15H12F2O2S/c16-11-7-5-10(6-8-11)12(15(18)19)9-20-14-4-2-1-3-13(14)17/h1-8,12H,9H2,(H,18,19)
InChIKeyHSJROLHVFJCBLY-UHFFFAOYSA-N
MW294.32 g/mol
LogP3.93
Rot. Bonds5

About 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid

2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid (PubChem CID 19927556) has the molecular formula C15H12F2O2S and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid
PubChem CID19927556
Molecular FormulaC15H12F2O2S
Molecular Weight294.32 g/mol
Exact Mass294.05
IUPAC Name2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid
SMILESO=C(O)C(CSc1ccccc1F)c1ccc(F)cc1
InChIInChI=1S/C15H12F2O2S/c16-11-7-5-10(6-8-11)12(15(18)19)9-20-14-4-2-1-3-13(14)17/h1-8,12H,9H2,(H,18,19)
InChIKeyHSJROLHVFJCBLY-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid (CID 19927556) is 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid is O=C(O)C(CSc1ccccc1F)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid?
The InChIKey is HSJROLHVFJCBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O2S/c16-11-7-5-10(6-8-11)12(15(18)19)9-20-14-4-2-1-3-13(14)17/h1-8,12H,9H2,(H,18,19).
What are the key properties of 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid?
2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid has a molecular weight of 294.32 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 19927556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).