propane;trifluoromethanesulfonic acid

C4H9F3O3S — CID 87365667

IUPACpropane;trifluoromethanesulfonic acid
SMILESCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C3H8.CHF3O3S/c1-3-2;2-1(3,4)8(5,6)7/h3H2,1-2H3;(H,5,6,7)
InChIKeyPDZDIJIKVCCHTG-UHFFFAOYSA-N
MW194.17 g/mol
LogP1.81
Rot. Bonds

About propane;trifluoromethanesulfonic acid

propane;trifluoromethanesulfonic acid (PubChem CID 87365667) has the molecular formula C4H9F3O3S and a molecular weight of 194.17 g/mol. Its IUPAC name is propane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namepropane;trifluoromethanesulfonic acid
PubChem CID87365667
Molecular FormulaC4H9F3O3S
Molecular Weight194.17 g/mol
Exact Mass194.02
IUPAC Namepropane;trifluoromethanesulfonic acid
SMILESCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C3H8.CHF3O3S/c1-3-2;2-1(3,4)8(5,6)7/h3H2,1-2H3;(H,5,6,7)
InChIKeyPDZDIJIKVCCHTG-UHFFFAOYSA-N
XLogP1.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 propane;trifluoromethanesulfonic acid?
The IUPAC name of propane;trifluoromethanesulfonic acid (CID 87365667) is propane;trifluoromethanesulfonic acid.
What is the SMILES notation for propane;trifluoromethanesulfonic acid?
The canonical SMILES for propane;trifluoromethanesulfonic acid is CCC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of propane;trifluoromethanesulfonic acid?
The InChIKey is PDZDIJIKVCCHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8.CHF3O3S/c1-3-2;2-1(3,4)8(5,6)7/h3H2,1-2H3;(H,5,6,7).
What are the key properties of propane;trifluoromethanesulfonic acid?
propane;trifluoromethanesulfonic acid has a molecular weight of 194.17 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propane;trifluoromethanesulfonic acid is sourced from PubChem (CID 87365667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).