3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide

C6H9F3O3S — CID 132520127

IUPAC3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide
SMILESO=S1(=O)OCCCC1CC(F)(F)F
InChIInChI=1S/C6H9F3O3S/c7-6(8,9)4-5-2-1-3-12-13(5,10)11/h5H,1-4H2
InChIKeyHBPGUFAFVDIVSI-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.45
Rot. Bonds1

About 3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide

3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide (PubChem CID 132520127) has the molecular formula C6H9F3O3S and a molecular weight of 218.20 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide
PubChem CID132520127
Molecular FormulaC6H9F3O3S
Molecular Weight218.20 g/mol
Exact Mass218.02
IUPAC Name3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide
SMILESO=S1(=O)OCCCC1CC(F)(F)F
InChIInChI=1S/C6H9F3O3S/c7-6(8,9)4-5-2-1-3-12-13(5,10)11/h5H,1-4H2
InChIKeyHBPGUFAFVDIVSI-UHFFFAOYSA-N
XLogP1.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide?
The IUPAC name of 3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide (CID 132520127) is 3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide is O=S1(=O)OCCCC1CC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide?
The InChIKey is HBPGUFAFVDIVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3S/c7-6(8,9)4-5-2-1-3-12-13(5,10)11/h5H,1-4H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide?
3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide has a molecular weight of 218.20 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)oxathiane 2,2-dioxide is sourced from PubChem (CID 132520127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).