[2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate

C10H11F3O5S — CID 59157356

IUPAC[2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC(=O)OC1CSCCO1)C(F)(F)F
InChIInChI=1S/C10H11F3O5S/c1-6(10(11,12)13)9(15)17-4-7(14)18-8-5-19-3-2-16-8/h8H,1-5H2
InChIKeyKTJBZYVMHKJETD-UHFFFAOYSA-N
MW300.25 g/mol
LogP1.28
Rot. Bonds4

About [2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate

[2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 59157356) has the molecular formula C10H11F3O5S and a molecular weight of 300.25 g/mol. Its IUPAC name is [2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID59157356
Molecular FormulaC10H11F3O5S
Molecular Weight300.25 g/mol
Exact Mass300.03
IUPAC Name[2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC(=O)OC1CSCCO1)C(F)(F)F
InChIInChI=1S/C10H11F3O5S/c1-6(10(11,12)13)9(15)17-4-7(14)18-8-5-19-3-2-16-8/h8H,1-5H2
InChIKeyKTJBZYVMHKJETD-UHFFFAOYSA-N
XLogP1.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 88980694
1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 89007067
1,4-oxathian-2-yl 3-chloropropanoate
CID 59638175
ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 143850767
[2-[[(2R,6S)-6-methyl-1,4-oxathian-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 129390363
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 134465608
1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate
CID 158585532
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975618
[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate
CID 137393853
1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 89309933
[2-(1,4-dioxocan-2-yloxy)-2-oxoethyl] prop-2-enoate
CID 59638041
2-adamantyl 2-(trifluoromethyl)prop-2-enoate
CID 10214718

Frequently Asked Questions

What is the IUPAC name of [2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate (CID 59157356) is [2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCC(=O)OC1CSCCO1)C(F)(F)F.
What is the InChIKey of [2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is KTJBZYVMHKJETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O5S/c1-6(10(11,12)13)9(15)17-4-7(14)18-8-5-19-3-2-16-8/h8H,1-5H2.
What are the key properties of [2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate?
[2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 300.25 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 59157356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).