2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid

C18H19FO3S — CID 90741981

IUPAC2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(CO)cc1)SCCc1ccc(F)cc1
InChIInChI=1S/C18H19FO3S/c19-16-7-5-13(6-8-16)9-10-23-17(18(21)22)11-14-1-3-15(12-20)4-2-14/h1-8,17,20H,9-12H2,(H,21,22)
InChIKeyCOFWJIGPBYUFOD-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.29
Rot. Bonds8

About 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid

2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid (PubChem CID 90741981) has the molecular formula C18H19FO3S and a molecular weight of 334.41 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid
PubChem CID90741981
Molecular FormulaC18H19FO3S
Molecular Weight334.41 g/mol
Exact Mass334.10
IUPAC Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(CO)cc1)SCCc1ccc(F)cc1
InChIInChI=1S/C18H19FO3S/c19-16-7-5-13(6-8-16)9-10-23-17(18(21)22)11-14-1-3-15(12-20)4-2-14/h1-8,17,20H,9-12H2,(H,21,22)
InChIKeyCOFWJIGPBYUFOD-UHFFFAOYSA-N
XLogP3.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid (CID 90741981) is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid is O=C(O)C(Cc1ccc(CO)cc1)SCCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid?
The InChIKey is COFWJIGPBYUFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO3S/c19-16-7-5-13(6-8-16)9-10-23-17(18(21)22)11-14-1-3-15(12-20)4-2-14/h1-8,17,20H,9-12H2,(H,21,22).
What are the key properties of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid?
2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid has a molecular weight of 334.41 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(hydroxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 90741981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).