2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone

C12H10F5O2S+ — CID 23547508

IUPAC2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone
SMILESO=C(C[S+]1CCOCC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5O2S/c13-8-7(9(14)11(16)12(17)10(8)15)6(18)5-20-3-1-19-2-4-20/h1-5H2/q+1
InChIKeyGORGAIPPIHTSMX-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.21
Rot. Bonds3

About 2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone

2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone (PubChem CID 23547508) has the molecular formula C12H10F5O2S+ and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone.

Molecular Properties

Compound Name2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone
PubChem CID23547508
Molecular FormulaC12H10F5O2S+
Molecular Weight313.27 g/mol
Exact Mass313.03
IUPAC Name2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone
SMILESO=C(C[S+]1CCOCC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5O2S/c13-8-7(9(14)11(16)12(17)10(8)15)6(18)5-20-3-1-19-2-4-20/h1-5H2/q+1
InChIKeyGORGAIPPIHTSMX-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The IUPAC name of 2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone (CID 23547508) is 2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone.
What is the SMILES notation for 2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The canonical SMILES for 2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone is O=C(C[S+]1CCOCC1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The InChIKey is GORGAIPPIHTSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5O2S/c13-8-7(9(14)11(16)12(17)10(8)15)6(18)5-20-3-1-19-2-4-20/h1-5H2/q+1.
What are the key properties of 2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone has a molecular weight of 313.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone is sourced from PubChem (CID 23547508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).