ethanol;trifluoromethanesulfonic acid

C3H7F3O4S — CID 157208769

IUPACethanol;trifluoromethanesulfonic acid
SMILESCCO.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C2H6O.CHF3O3S/c1-2-3;2-1(3,4)8(5,6)7/h3H,2H2,1H3;(H,5,6,7)
InChIKeyARQPAEOTVKDIQD-UHFFFAOYSA-N
MW196.15 g/mol
LogP0.39
Rot. Bonds

About ethanol;trifluoromethanesulfonic acid

ethanol;trifluoromethanesulfonic acid (PubChem CID 157208769) has the molecular formula C3H7F3O4S and a molecular weight of 196.15 g/mol. Its IUPAC name is ethanol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nameethanol;trifluoromethanesulfonic acid
PubChem CID157208769
Molecular FormulaC3H7F3O4S
Molecular Weight196.15 g/mol
Exact Mass196.00
IUPAC Nameethanol;trifluoromethanesulfonic acid
SMILESCCO.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C2H6O.CHF3O3S/c1-2-3;2-1(3,4)8(5,6)7/h3H,2H2,1H3;(H,5,6,7)
InChIKeyARQPAEOTVKDIQD-UHFFFAOYSA-N
XLogP0.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.15
LogP ≤ 50.39
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 ethanol;trifluoromethanesulfonic acid?
The IUPAC name of ethanol;trifluoromethanesulfonic acid (CID 157208769) is ethanol;trifluoromethanesulfonic acid.
What is the SMILES notation for ethanol;trifluoromethanesulfonic acid?
The canonical SMILES for ethanol;trifluoromethanesulfonic acid is CCO.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of ethanol;trifluoromethanesulfonic acid?
The InChIKey is ARQPAEOTVKDIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O.CHF3O3S/c1-2-3;2-1(3,4)8(5,6)7/h3H,2H2,1H3;(H,5,6,7).
What are the key properties of ethanol;trifluoromethanesulfonic acid?
ethanol;trifluoromethanesulfonic acid has a molecular weight of 196.15 g/mol, XLogP of 0.39, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;trifluoromethanesulfonic acid is sourced from PubChem (CID 157208769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).