[1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate

C11H17F3O5S — CID 163579468

IUPAC[1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate
SMILESCC(=O)OC(COC(F)(F)F)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H17F3O5S/c1-8(15)19-10(7-18-11(12,13)14)6-9-2-4-20(16,17)5-3-9/h9-10H,2-7H2,1H3
InChIKeyNMJARKNUPFNMKW-UHFFFAOYSA-N
MW318.31 g/mol
LogP1.67
Rot. Bonds5

About [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate

[1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate (PubChem CID 163579468) has the molecular formula C11H17F3O5S and a molecular weight of 318.31 g/mol. Its IUPAC name is [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate
PubChem CID163579468
Molecular FormulaC11H17F3O5S
Molecular Weight318.31 g/mol
Exact Mass318.07
IUPAC Name[1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate
SMILESCC(=O)OC(COC(F)(F)F)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H17F3O5S/c1-8(15)19-10(7-18-11(12,13)14)6-9-2-4-20(16,17)5-3-9/h9-10H,2-7H2,1H3
InChIKeyNMJARKNUPFNMKW-UHFFFAOYSA-N
XLogP1.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate?
The IUPAC name of [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate (CID 163579468) is [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate.
What is the SMILES notation for [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate?
The canonical SMILES for [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate is CC(=O)OC(COC(F)(F)F)CC1CCS(=O)(=O)CC1.
What is the InChIKey of [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate?
The InChIKey is NMJARKNUPFNMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O5S/c1-8(15)19-10(7-18-11(12,13)14)6-9-2-4-20(16,17)5-3-9/h9-10H,2-7H2,1H3.
What are the key properties of [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate?
[1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate has a molecular weight of 318.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] acetate is sourced from PubChem (CID 163579468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).