4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide

C11H17F3O3S — CID 132520133

IUPAC4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide
SMILESO=S1(=O)OCC2(CCCCC2)CC1CC(F)(F)F
InChIInChI=1S/C11H17F3O3S/c12-11(13,14)7-9-6-10(4-2-1-3-5-10)8-17-18(9,15)16/h9H,1-8H2
InChIKeyLZZITRZXIAAUON-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.01
Rot. Bonds1

About 4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide

4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide (PubChem CID 132520133) has the molecular formula C11H17F3O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide
PubChem CID132520133
Molecular FormulaC11H17F3O3S
Molecular Weight286.31 g/mol
Exact Mass286.09
IUPAC Name4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide
SMILESO=S1(=O)OCC2(CCCCC2)CC1CC(F)(F)F
InChIInChI=1S/C11H17F3O3S/c12-11(13,14)7-9-6-10(4-2-1-3-5-10)8-17-18(9,15)16/h9H,1-8H2
InChIKeyLZZITRZXIAAUON-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide 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 4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide (CID 132520133) is 4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide is O=S1(=O)OCC2(CCCCC2)CC1CC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide?
The InChIKey is LZZITRZXIAAUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3S/c12-11(13,14)7-9-6-10(4-2-1-3-5-10)8-17-18(9,15)16/h9H,1-8H2.
What are the key properties of 4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide?
4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide has a molecular weight of 286.31 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-2-oxa-3λ6-thiaspiro[5.5]undecane 3,3-dioxide is sourced from PubChem (CID 132520133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).