(3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate

C8H3F3O4S — CID 87588636

IUPAC(3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate
SMILESO=C(OC(=O)c1cccs1)C(=O)C(F)(F)F
InChIInChI=1S/C8H3F3O4S/c9-8(10,11)5(12)7(14)15-6(13)4-2-1-3-16-4/h1-3H
InChIKeyVUCDTEJKCFOYIW-UHFFFAOYSA-N
MW252.17 g/mol
LogP1.56
Rot. Bonds2

About (3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate

(3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate (PubChem CID 87588636) has the molecular formula C8H3F3O4S and a molecular weight of 252.17 g/mol. Its IUPAC name is (3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate
PubChem CID87588636
Molecular FormulaC8H3F3O4S
Molecular Weight252.17 g/mol
Exact Mass251.97
IUPAC Name(3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate
SMILESO=C(OC(=O)c1cccs1)C(=O)C(F)(F)F
InChIInChI=1S/C8H3F3O4S/c9-8(10,11)5(12)7(14)15-6(13)4-2-1-3-16-4/h1-3H
InChIKeyVUCDTEJKCFOYIW-UHFFFAOYSA-N
XLogP1.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate?
The IUPAC name of (3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate (CID 87588636) is (3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate.
What is the SMILES notation for (3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate?
The canonical SMILES for (3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate is O=C(OC(=O)c1cccs1)C(=O)C(F)(F)F.
What is the InChIKey of (3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate?
The InChIKey is VUCDTEJKCFOYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3O4S/c9-8(10,11)5(12)7(14)15-6(13)4-2-1-3-16-4/h1-3H.
What are the key properties of (3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate?
(3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate has a molecular weight of 252.17 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-2-oxopropanoyl) thiophene-2-carboxylate is sourced from PubChem (CID 87588636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).