2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid

C10H7F3O5S — CID 170261694

IUPAC2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid
SMILESO=C(O)CC(C(=O)C(=O)O)c1sccc1C(F)(F)F
InChIInChI=1S/C10H7F3O5S/c11-10(12,13)5-1-2-19-8(5)4(3-6(14)15)7(16)9(17)18/h1-2,4H,3H2,(H,14,15)(H,17,18)
InChIKeyLTWMGXFFAZNXLT-UHFFFAOYSA-N
MW296.22 g/mol
LogP1.98
Rot. Bonds5

About 2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid

2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid (PubChem CID 170261694) has the molecular formula C10H7F3O5S and a molecular weight of 296.22 g/mol. Its IUPAC name is 2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid.

Molecular Properties

Compound Name2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid
PubChem CID170261694
Molecular FormulaC10H7F3O5S
Molecular Weight296.22 g/mol
Exact Mass296.00
IUPAC Name2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid
SMILESO=C(O)CC(C(=O)C(=O)O)c1sccc1C(F)(F)F
InChIInChI=1S/C10H7F3O5S/c11-10(12,13)5-1-2-19-8(5)4(3-6(14)15)7(16)9(17)18/h1-2,4H,3H2,(H,14,15)(H,17,18)
InChIKeyLTWMGXFFAZNXLT-UHFFFAOYSA-N
XLogP1.98
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid?
The IUPAC name of 2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid (CID 170261694) is 2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid.
What is the SMILES notation for 2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid?
The canonical SMILES for 2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid is O=C(O)CC(C(=O)C(=O)O)c1sccc1C(F)(F)F.
What is the InChIKey of 2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid?
The InChIKey is LTWMGXFFAZNXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O5S/c11-10(12,13)5-1-2-19-8(5)4(3-6(14)15)7(16)9(17)18/h1-2,4H,3H2,(H,14,15)(H,17,18).
What are the key properties of 2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid?
2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid has a molecular weight of 296.22 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-[3-(trifluoromethyl)thiophen-2-yl]pentanedioic acid is sourced from PubChem (CID 170261694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).