2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid

C16H14ClFO2S — CID 107878455

IUPAC2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H14ClFO2S/c17-13-7-6-12(8-14(13)18)10-21-15(16(19)20)9-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,19,20)
InChIKeyMRIGGOOUXLBSAL-UHFFFAOYSA-N
MW324.80 g/mol
LogP4.41
Rot. Bonds6

About 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid

2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid (PubChem CID 107878455) has the molecular formula C16H14ClFO2S and a molecular weight of 324.80 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid
PubChem CID107878455
Molecular FormulaC16H14ClFO2S
Molecular Weight324.80 g/mol
Exact Mass324.04
IUPAC Name2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H14ClFO2S/c17-13-7-6-12(8-14(13)18)10-21-15(16(19)20)9-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,19,20)
InChIKeyMRIGGOOUXLBSAL-UHFFFAOYSA-N
XLogP4.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid (CID 107878455) is 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)SCc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid?
The InChIKey is MRIGGOOUXLBSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO2S/c17-13-7-6-12(8-14(13)18)10-21-15(16(19)20)9-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,19,20).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid?
2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid has a molecular weight of 324.80 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 107878455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).