[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate

C15H16F3NO6S — CID 24981312

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESO=C(COC(=O)COc1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H16F3NO6S/c16-15(17,18)10-2-1-3-12(6-10)24-8-14(21)25-7-13(20)19-11-4-5-26(22,23)9-11/h1-3,6,11H,4-5,7-9H2,(H,19,20)
InChIKeyICVZVKZQTQGVPY-UHFFFAOYSA-N
MW395.36 g/mol
LogP0.93
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate (PubChem CID 24981312) has the molecular formula C15H16F3NO6S and a molecular weight of 395.36 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
PubChem CID24981312
Molecular FormulaC15H16F3NO6S
Molecular Weight395.36 g/mol
Exact Mass395.07
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESO=C(COC(=O)COc1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H16F3NO6S/c16-15(17,18)10-2-1-3-12(6-10)24-8-14(21)25-7-13(20)19-11-4-5-26(22,23)9-11/h1-3,6,11H,4-5,7-9H2,(H,19,20)
InChIKeyICVZVKZQTQGVPY-UHFFFAOYSA-N
XLogP0.93
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate (CID 24981312) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate is O=C(COC(=O)COc1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The InChIKey is ICVZVKZQTQGVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO6S/c16-15(17,18)10-2-1-3-12(6-10)24-8-14(21)25-7-13(20)19-11-4-5-26(22,23)9-11/h1-3,6,11H,4-5,7-9H2,(H,19,20).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate has a molecular weight of 395.36 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 24981312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).