acetic acid;trifluoromethanesulfonic acid

C3H5F3O5S — CID 87273891

IUPACacetic acid;trifluoromethanesulfonic acid
SMILESCC(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C2H4O2.CHF3O3S/c1-2(3)4;2-1(3,4)8(5,6)7/h1H3,(H,3,4);(H,5,6,7)
InChIKeyGGDBIFMXPCOYJQ-UHFFFAOYSA-N
MW210.13 g/mol
LogP0.48
Rot. Bonds

About acetic acid;trifluoromethanesulfonic acid

acetic acid;trifluoromethanesulfonic acid (PubChem CID 87273891) has the molecular formula C3H5F3O5S and a molecular weight of 210.13 g/mol. Its IUPAC name is acetic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nameacetic acid;trifluoromethanesulfonic acid
PubChem CID87273891
Molecular FormulaC3H5F3O5S
Molecular Weight210.13 g/mol
Exact Mass209.98
IUPAC Nameacetic acid;trifluoromethanesulfonic acid
SMILESCC(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C2H4O2.CHF3O3S/c1-2(3)4;2-1(3,4)8(5,6)7/h1H3,(H,3,4);(H,5,6,7)
InChIKeyGGDBIFMXPCOYJQ-UHFFFAOYSA-N
XLogP0.48
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.13
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 acetic acid;trifluoromethanesulfonic acid?
The IUPAC name of acetic acid;trifluoromethanesulfonic acid (CID 87273891) is acetic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for acetic acid;trifluoromethanesulfonic acid?
The canonical SMILES for acetic acid;trifluoromethanesulfonic acid is CC(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of acetic acid;trifluoromethanesulfonic acid?
The InChIKey is GGDBIFMXPCOYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.CHF3O3S/c1-2(3)4;2-1(3,4)8(5,6)7/h1H3,(H,3,4);(H,5,6,7).
What are the key properties of acetic acid;trifluoromethanesulfonic acid?
acetic acid;trifluoromethanesulfonic acid has a molecular weight of 210.13 g/mol, XLogP of 0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 87273891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).