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

C10H15F3O5S — CID 78991875

IUPAC1,1-dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid
SMILESO=C(O)C1(CCCOCC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C10H15F3O5S/c11-10(12,13)6-18-4-1-2-9(8(14)15)3-5-19(16,17)7-9/h1-7H2,(H,14,15)
InChIKeyXMOIGTYVKVKEFE-UHFFFAOYSA-N
MW304.29 g/mol
LogP1.24
Rot. Bonds6

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

1,1-dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid (PubChem CID 78991875) has the molecular formula C10H15F3O5S and a molecular weight of 304.29 g/mol. Its IUPAC name is 1,1-dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid
PubChem CID78991875
Molecular FormulaC10H15F3O5S
Molecular Weight304.29 g/mol
Exact Mass304.06
IUPAC Name1,1-dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid
SMILESO=C(O)C1(CCCOCC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C10H15F3O5S/c11-10(12,13)6-18-4-1-2-9(8(14)15)3-5-19(16,17)7-9/h1-7H2,(H,14,15)
InChIKeyXMOIGTYVKVKEFE-UHFFFAOYSA-N
XLogP1.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,1-dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid 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-dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid (CID 78991875) is 1,1-dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid is O=C(O)C1(CCCOCC(F)(F)F)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid?
The InChIKey is XMOIGTYVKVKEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O5S/c11-10(12,13)6-18-4-1-2-9(8(14)15)3-5-19(16,17)7-9/h1-7H2,(H,14,15).
What are the key properties of 1,1-dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid?
1,1-dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid has a molecular weight of 304.29 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-[3-(2,2,2-trifluoroethoxy)propyl]thiolane-3-carboxylic acid is sourced from PubChem (CID 78991875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).