2,2,2-trifluoroethanol;trifluoromethanesulfonic acid

C3H4F6O4S — CID 158483405

IUPAC2,2,2-trifluoroethanol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.OCC(F)(F)F
InChIInChI=1S/C2H3F3O.CHF3O3S/c3-2(4,5)1-6;2-1(3,4)8(5,6)7/h6H,1H2;(H,5,6,7)
InChIKeyHHUJVWHXHWXVRV-UHFFFAOYSA-N
MW250.12 g/mol
LogP0.94
Rot. Bonds

About 2,2,2-trifluoroethanol;trifluoromethanesulfonic acid

2,2,2-trifluoroethanol;trifluoromethanesulfonic acid (PubChem CID 158483405) has the molecular formula C3H4F6O4S and a molecular weight of 250.12 g/mol. Its IUPAC name is 2,2,2-trifluoroethanol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2,2,2-trifluoroethanol;trifluoromethanesulfonic acid
PubChem CID158483405
Molecular FormulaC3H4F6O4S
Molecular Weight250.12 g/mol
Exact Mass249.97
IUPAC Name2,2,2-trifluoroethanol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.OCC(F)(F)F
InChIInChI=1S/C2H3F3O.CHF3O3S/c3-2(4,5)1-6;2-1(3,4)8(5,6)7/h6H,1H2;(H,5,6,7)
InChIKeyHHUJVWHXHWXVRV-UHFFFAOYSA-N
XLogP0.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 50.94
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 2,2,2-trifluoroethanol;trifluoromethanesulfonic acid?
The IUPAC name of 2,2,2-trifluoroethanol;trifluoromethanesulfonic acid (CID 158483405) is 2,2,2-trifluoroethanol;trifluoromethanesulfonic acid.
What is the SMILES notation for 2,2,2-trifluoroethanol;trifluoromethanesulfonic acid?
The canonical SMILES for 2,2,2-trifluoroethanol;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethanol;trifluoromethanesulfonic acid?
The InChIKey is HHUJVWHXHWXVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3F3O.CHF3O3S/c3-2(4,5)1-6;2-1(3,4)8(5,6)7/h6H,1H2;(H,5,6,7).
What are the key properties of 2,2,2-trifluoroethanol;trifluoromethanesulfonic acid?
2,2,2-trifluoroethanol;trifluoromethanesulfonic acid has a molecular weight of 250.12 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethanol;trifluoromethanesulfonic acid is sourced from PubChem (CID 158483405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).