2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid

C5H7F3O5S — CID 159285752

IUPAC2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid
SMILESC1=COCCO1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H6O2.CHF3O3S/c1-2-6-4-3-5-1;2-1(3,4)8(5,6)7/h1-2H,3-4H2;(H,5,6,7)
InChIKeyKZMIYZJQCQQPSH-UHFFFAOYSA-N
MW236.17 g/mol
LogP0.90
Rot. Bonds

About 2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid

2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid (PubChem CID 159285752) has the molecular formula C5H7F3O5S and a molecular weight of 236.17 g/mol. Its IUPAC name is 2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid
PubChem CID159285752
Molecular FormulaC5H7F3O5S
Molecular Weight236.17 g/mol
Exact Mass236.00
IUPAC Name2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid
SMILESC1=COCCO1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H6O2.CHF3O3S/c1-2-6-4-3-5-1;2-1(3,4)8(5,6)7/h1-2H,3-4H2;(H,5,6,7)
InChIKeyKZMIYZJQCQQPSH-UHFFFAOYSA-N
XLogP0.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trifluoromethanesulfonic acid;hydrofluoride
CID 87139590
benzene;trifluoromethanesulfonic acid;pentahydrofluoride
CID 174901351
dioxane;trifluoromethanesulfonic acid
CID 174876186
phosphane;trifluoromethanesulfonic acid;zinc;hydrofluoride
CID 174954004
benzene;trifluoromethanesulfonic acid
CID 87157881
platinum;trifluoromethanesulfonic acid
CID 87655055
bis(trifluoromethanesulfonic acid);ytterbium
CID 72641674
osmium;bis(trifluoromethanesulfonic acid)
CID 174919112
trifluoromethanesulfonic acid;zinc
CID 45051803
CID 51003843
CID 51003843
benzene;copper;trifluoromethanesulfonic acid
CID 87130846
bis(trifluoromethanesulfonic acid);zinc;hydrate
CID 175736701

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid?
The IUPAC name of 2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid (CID 159285752) is 2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid.
What is the SMILES notation for 2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid?
The canonical SMILES for 2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid is C1=COCCO1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid?
The InChIKey is KZMIYZJQCQQPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.CHF3O3S/c1-2-6-4-3-5-1;2-1(3,4)8(5,6)7/h1-2H,3-4H2;(H,5,6,7).
What are the key properties of 2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid?
2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid has a molecular weight of 236.17 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-dioxine;trifluoromethanesulfonic acid is sourced from PubChem (CID 159285752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).