1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid

C8H11F3O5S — CID 115337966

IUPAC1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(CC(O)C(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C8H11F3O5S/c9-8(10,11)5(12)3-7(6(13)14)1-2-17(15,16)4-7/h5,12H,1-4H2,(H,13,14)
InChIKeyUHTOIJLGHBYFFH-UHFFFAOYSA-N
MW276.23 g/mol
LogP0.19
Rot. Bonds3

About 1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid

1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid (PubChem CID 115337966) has the molecular formula C8H11F3O5S and a molecular weight of 276.23 g/mol. Its IUPAC name is 1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid
PubChem CID115337966
Molecular FormulaC8H11F3O5S
Molecular Weight276.23 g/mol
Exact Mass276.03
IUPAC Name1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(CC(O)C(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C8H11F3O5S/c9-8(10,11)5(12)3-7(6(13)14)1-2-17(15,16)4-7/h5,12H,1-4H2,(H,13,14)
InChIKeyUHTOIJLGHBYFFH-UHFFFAOYSA-N
XLogP0.19
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid (CID 115337966) is 1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid is O=C(O)C1(CC(O)C(F)(F)F)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid?
The InChIKey is UHTOIJLGHBYFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O5S/c9-8(10,11)5(12)3-7(6(13)14)1-2-17(15,16)4-7/h5,12H,1-4H2,(H,13,14).
What are the key properties of 1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid?
1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid has a molecular weight of 276.23 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 115337966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).