[thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate

C9H4F6O4S — CID 90299388

IUPAC[thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(OC(=O)C(F)(F)F)c1cccs1)C(F)(F)F
InChIInChI=1S/C9H4F6O4S/c10-8(11,12)6(16)18-5(4-2-1-3-20-4)19-7(17)9(13,14)15/h1-3,5H
InChIKeyXKLDBLGUHCYGII-UHFFFAOYSA-N
MW322.18 g/mol
LogP2.96
Rot. Bonds3

About [thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate

[thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate (PubChem CID 90299388) has the molecular formula C9H4F6O4S and a molecular weight of 322.18 g/mol. Its IUPAC name is [thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate
PubChem CID90299388
Molecular FormulaC9H4F6O4S
Molecular Weight322.18 g/mol
Exact Mass321.97
IUPAC Name[thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(OC(=O)C(F)(F)F)c1cccs1)C(F)(F)F
InChIInChI=1S/C9H4F6O4S/c10-8(11,12)6(16)18-5(4-2-1-3-20-4)19-7(17)9(13,14)15/h1-3,5H
InChIKeyXKLDBLGUHCYGII-UHFFFAOYSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate (CID 90299388) is [thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate is O=C(OC(OC(=O)C(F)(F)F)c1cccs1)C(F)(F)F.
What is the InChIKey of [thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate?
The InChIKey is XKLDBLGUHCYGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O4S/c10-8(11,12)6(16)18-5(4-2-1-3-20-4)19-7(17)9(13,14)15/h1-3,5H.
What are the key properties of [thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate?
[thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate has a molecular weight of 322.18 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [thiophen-2-yl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90299388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).