1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid

C9H13F3O5S — CID 78991871

IUPAC1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid
SMILESO=C(O)C1(CCOCC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C9H13F3O5S/c10-9(11,12)5-17-3-1-8(7(13)14)2-4-18(15,16)6-8/h1-6H2,(H,13,14)
InChIKeyCTGMYVDVFSTKJY-UHFFFAOYSA-N
MW290.26 g/mol
LogP0.84
Rot. Bonds5

About 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid

1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid (PubChem CID 78991871) has the molecular formula C9H13F3O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid
PubChem CID78991871
Molecular FormulaC9H13F3O5S
Molecular Weight290.26 g/mol
Exact Mass290.04
IUPAC Name1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid
SMILESO=C(O)C1(CCOCC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C9H13F3O5S/c10-9(11,12)5-17-3-1-8(7(13)14)2-4-18(15,16)6-8/h1-6H2,(H,13,14)
InChIKeyCTGMYVDVFSTKJY-UHFFFAOYSA-N
XLogP0.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid (CID 78991871) is 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid is O=C(O)C1(CCOCC(F)(F)F)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid?
The InChIKey is CTGMYVDVFSTKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5S/c10-9(11,12)5-17-3-1-8(7(13)14)2-4-18(15,16)6-8/h1-6H2,(H,13,14).
What are the key properties of 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid?
1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid has a molecular weight of 290.26 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane-3-carboxylic acid is sourced from PubChem (CID 78991871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).