3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid

C12H12F2O4S — CID 3935592

IUPAC3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H12F2O4S/c13-12(14)18-9-3-1-8(2-4-9)10(15)7-19-6-5-11(16)17/h1-4,12H,5-7H2,(H,16,17)
InChIKeyQAFUSUGBNWUMPV-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.68
Rot. Bonds8

About 3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 3935592) has the molecular formula C12H12F2O4S and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID3935592
Molecular FormulaC12H12F2O4S
Molecular Weight290.29 g/mol
Exact Mass290.04
IUPAC Name3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H12F2O4S/c13-12(14)18-9-3-1-8(2-4-9)10(15)7-19-6-5-11(16)17/h1-4,12H,5-7H2,(H,16,17)
InChIKeyQAFUSUGBNWUMPV-UHFFFAOYSA-N
XLogP2.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid (CID 3935592) is 3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid is O=C(O)CCSCC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is QAFUSUGBNWUMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4S/c13-12(14)18-9-3-1-8(2-4-9)10(15)7-19-6-5-11(16)17/h1-4,12H,5-7H2,(H,16,17).
What are the key properties of 3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 290.29 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 3935592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).