[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate

C15H20F8O5S — CID 163460499

IUPAC[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OC(COCCC1CCS(=O)(=O)CC1)C(F)(F)CC(F)(F)F
InChIInChI=1S/C15H20F8O5S/c16-13(17,9-15(21,22)23)11(28-12(24)7-14(18,19)20)8-27-4-1-10-2-5-29(25,26)6-3-10/h10-11H,1-9H2
InChIKeyAUIDNOJRWXPHEQ-UHFFFAOYSA-N
MW464.37 g/mol
LogP3.67
Rot. Bonds9

About [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate

[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate (PubChem CID 163460499) has the molecular formula C15H20F8O5S and a molecular weight of 464.37 g/mol. Its IUPAC name is [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate
PubChem CID163460499
Molecular FormulaC15H20F8O5S
Molecular Weight464.37 g/mol
Exact Mass464.09
IUPAC Name[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OC(COCCC1CCS(=O)(=O)CC1)C(F)(F)CC(F)(F)F
InChIInChI=1S/C15H20F8O5S/c16-13(17,9-15(21,22)23)11(28-12(24)7-14(18,19)20)8-27-4-1-10-2-5-29(25,26)6-3-10/h10-11H,1-9H2
InChIKeyAUIDNOJRWXPHEQ-UHFFFAOYSA-N
XLogP3.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate?
The IUPAC name of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate (CID 163460499) is [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate.
What is the SMILES notation for [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate?
The canonical SMILES for [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate is O=C(CC(F)(F)F)OC(COCCC1CCS(=O)(=O)CC1)C(F)(F)CC(F)(F)F.
What is the InChIKey of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate?
The InChIKey is AUIDNOJRWXPHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F8O5S/c16-13(17,9-15(21,22)23)11(28-12(24)7-14(18,19)20)8-27-4-1-10-2-5-29(25,26)6-3-10/h10-11H,1-9H2.
What are the key properties of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate?
[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate has a molecular weight of 464.37 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5,5-pentafluoropentan-2-yl] 3,3,3-trifluoropropanoate is sourced from PubChem (CID 163460499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).