dioxane;trifluoromethanesulfonic acid

C5H9F3O5S — CID 174876186

IUPACdioxane;trifluoromethanesulfonic acid
SMILESC1CCOOC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H8O2.CHF3O3S/c1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-4H2;(H,5,6,7)
InChIKeyYEUWWAQNZBOBNZ-UHFFFAOYSA-N
MW238.18 g/mol
LogP1.12
Rot. Bonds

About dioxane;trifluoromethanesulfonic acid

dioxane;trifluoromethanesulfonic acid (PubChem CID 174876186) has the molecular formula C5H9F3O5S and a molecular weight of 238.18 g/mol. Its IUPAC name is dioxane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namedioxane;trifluoromethanesulfonic acid
PubChem CID174876186
Molecular FormulaC5H9F3O5S
Molecular Weight238.18 g/mol
Exact Mass238.01
IUPAC Namedioxane;trifluoromethanesulfonic acid
SMILESC1CCOOC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H8O2.CHF3O3S/c1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-4H2;(H,5,6,7)
InChIKeyYEUWWAQNZBOBNZ-UHFFFAOYSA-N
XLogP1.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dioxane;trifluoromethanesulfonic acid?
The IUPAC name of dioxane;trifluoromethanesulfonic acid (CID 174876186) is dioxane;trifluoromethanesulfonic acid.
What is the SMILES notation for dioxane;trifluoromethanesulfonic acid?
The canonical SMILES for dioxane;trifluoromethanesulfonic acid is C1CCOOC1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of dioxane;trifluoromethanesulfonic acid?
The InChIKey is YEUWWAQNZBOBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.CHF3O3S/c1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-4H2;(H,5,6,7).
What are the key properties of dioxane;trifluoromethanesulfonic acid?
dioxane;trifluoromethanesulfonic acid has a molecular weight of 238.18 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioxane;trifluoromethanesulfonic acid is sourced from PubChem (CID 174876186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).