[2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate

C11H10F8O5S — CID 88551778

IUPAC[2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OCC(F)(F)S)(C(=O)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F8O5S/c1-5(2)6(20)24-10(11(17,18)19,23-4-9(15,16)25)7(21)22-3-8(12,13)14/h25H,1,3-4H2,2H3
InChIKeyIEDGTKQSJDVOOI-UHFFFAOYSA-N
MW406.25 g/mol
LogP3.01
Rot. Bonds7

About [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate

[2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate (PubChem CID 88551778) has the molecular formula C11H10F8O5S and a molecular weight of 406.25 g/mol. Its IUPAC name is [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate
PubChem CID88551778
Molecular FormulaC11H10F8O5S
Molecular Weight406.25 g/mol
Exact Mass406.01
IUPAC Name[2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OCC(F)(F)S)(C(=O)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F8O5S/c1-5(2)6(20)24-10(11(17,18)19,23-4-9(15,16)25)7(21)22-3-8(12,13)14/h25H,1,3-4H2,2H3
InChIKeyIEDGTKQSJDVOOI-UHFFFAOYSA-N
XLogP3.01
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate (CID 88551778) is [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(OCC(F)(F)S)(C(=O)OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is IEDGTKQSJDVOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F8O5S/c1-5(2)6(20)24-10(11(17,18)19,23-4-9(15,16)25)7(21)22-3-8(12,13)14/h25H,1,3-4H2,2H3.
What are the key properties of [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate?
[2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 406.25 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 88551778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).