[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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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).