[3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate

C11H11F3O5S — CID 88980694

IUPAC[3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(OC(=O)C(=C)C(F)(F)F)C(=O)OC1CSCCO1
InChIInChI=1S/C11H11F3O5S/c1-6(11(12,13)14)9(15)18-7(2)10(16)19-8-5-20-4-3-17-8/h8H,1-5H2
InChIKeyXBDLZDZSYPTVNZ-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.79
Rot. Bonds4

About [3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate

[3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 88980694) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is [3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID88980694
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Name[3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(OC(=O)C(=C)C(F)(F)F)C(=O)OC1CSCCO1
InChIInChI=1S/C11H11F3O5S/c1-6(11(12,13)14)9(15)18-7(2)10(16)19-8-5-20-4-3-17-8/h8H,1-5H2
InChIKeyXBDLZDZSYPTVNZ-UHFFFAOYSA-N
XLogP1.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 59157356
ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 143850767
1,4-oxathian-2-yl 3-chloropropanoate
CID 59638175
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
1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 89007067
1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 89309933
2-adamantyl 2-(trifluoromethyl)prop-2-enoate
CID 10214718
(2-oxooxan-4-yl) 2-(trifluoromethyl)prop-2-enoate
CID 20612650
3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate
CID 143850715
[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate
CID 137393853
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
(2S)-1,4-oxathian-2-ol
CID 124507485

Frequently Asked Questions

What is the IUPAC name of [3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 88980694) is [3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(OC(=O)C(=C)C(F)(F)F)C(=O)OC1CSCCO1.
What is the InChIKey of [3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is XBDLZDZSYPTVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-6(11(12,13)14)9(15)18-7(2)10(16)19-8-5-20-4-3-17-8/h8H,1-5H2.
What are the key properties of [3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 312.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 88980694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).