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

C13H18F6O5S — CID 163460497

IUPAC[3-[2-(1,1-dioxothian-4-yl)ethoxy]-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OC(COCCC1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C13H18F6O5S/c14-12(15,16)7-11(20)24-10(13(17,18)19)8-23-4-1-9-2-5-25(21,22)6-3-9/h9-10H,1-8H2
InChIKeyHFWOEEHUDSKXHH-UHFFFAOYSA-N
MW400.34 g/mol
LogP2.64
Rot. Bonds7

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

[3-[2-(1,1-dioxothian-4-yl)ethoxy]-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoropropanoate (PubChem CID 163460497) has the molecular formula C13H18F6O5S and a molecular weight of 400.34 g/mol. Its IUPAC name is [3-[2-(1,1-dioxothian-4-yl)ethoxy]-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name[3-[2-(1,1-dioxothian-4-yl)ethoxy]-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoropropanoate
PubChem CID163460497
Molecular FormulaC13H18F6O5S
Molecular Weight400.34 g/mol
Exact Mass400.08
IUPAC Name[3-[2-(1,1-dioxothian-4-yl)ethoxy]-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OC(COCCC1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C13H18F6O5S/c14-12(15,16)7-11(20)24-10(13(17,18)19)8-23-4-1-9-2-5-25(21,22)6-3-9/h9-10H,1-8H2
InChIKeyHFWOEEHUDSKXHH-UHFFFAOYSA-N
XLogP2.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 52.64
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 [3-[2-(1,1-dioxothian-4-yl)ethoxy]-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoropropanoate?
The IUPAC name of [3-[2-(1,1-dioxothian-4-yl)ethoxy]-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoropropanoate (CID 163460497) is [3-[2-(1,1-dioxothian-4-yl)ethoxy]-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoropropanoate.
What is the SMILES notation for [3-[2-(1,1-dioxothian-4-yl)ethoxy]-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoropropanoate?
The canonical SMILES for [3-[2-(1,1-dioxothian-4-yl)ethoxy]-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoropropanoate is O=C(CC(F)(F)F)OC(COCCC1CCS(=O)(=O)CC1)C(F)(F)F.
What is the InChIKey of [3-[2-(1,1-dioxothian-4-yl)ethoxy]-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoropropanoate?
The InChIKey is HFWOEEHUDSKXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O5S/c14-12(15,16)7-11(20)24-10(13(17,18)19)8-23-4-1-9-2-5-25(21,22)6-3-9/h9-10H,1-8H2.
What are the key properties of [3-[2-(1,1-dioxothian-4-yl)ethoxy]-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoropropanoate?
[3-[2-(1,1-dioxothian-4-yl)ethoxy]-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoropropanoate has a molecular weight of 400.34 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1,1-dioxothian-4-yl)ethoxy]-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoropropanoate is sourced from PubChem (CID 163460497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).