[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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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).