2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate

C8H8F6O4S — CID 14574862

IUPAC2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate
SMILESO=C(OCCSCCOC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O4S/c9-7(10,11)5(15)17-1-3-19-4-2-18-6(16)8(12,13)14/h1-4H2
InChIKeyVMIZTZLHIUYQRN-UHFFFAOYSA-N
MW314.20 g/mol
LogP1.93
Rot. Bonds6

About 2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate

2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate (PubChem CID 14574862) has the molecular formula C8H8F6O4S and a molecular weight of 314.20 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate
PubChem CID14574862
Molecular FormulaC8H8F6O4S
Molecular Weight314.20 g/mol
Exact Mass314.00
IUPAC Name2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate
SMILESO=C(OCCSCCOC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O4S/c9-7(10,11)5(15)17-1-3-19-4-2-18-6(16)8(12,13)14/h1-4H2
InChIKeyVMIZTZLHIUYQRN-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate (CID 14574862) is 2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate is O=C(OCCSCCOC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate?
The InChIKey is VMIZTZLHIUYQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6O4S/c9-7(10,11)5(15)17-1-3-19-4-2-18-6(16)8(12,13)14/h1-4H2.
What are the key properties of 2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate?
2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate has a molecular weight of 314.20 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 14574862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).