1,1,2-trifluoroethanol;trifluoromethanesulfonic acid

C3H4F6O4S — CID 86640107

IUPAC1,1,2-trifluoroethanol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.OC(F)(F)CF
InChIInChI=1S/C2H3F3O.CHF3O3S/c3-1-2(4,5)6;2-1(3,4)8(5,6)7/h6H,1H2;(H,5,6,7)
InChIKeyIUKQQXKLSGCIHI-UHFFFAOYSA-N
MW250.12 g/mol
LogP0.94
Rot. Bonds1

About 1,1,2-trifluoroethanol;trifluoromethanesulfonic acid

1,1,2-trifluoroethanol;trifluoromethanesulfonic acid (PubChem CID 86640107) has the molecular formula C3H4F6O4S and a molecular weight of 250.12 g/mol. Its IUPAC name is 1,1,2-trifluoroethanol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoroethanol;trifluoromethanesulfonic acid
PubChem CID86640107
Molecular FormulaC3H4F6O4S
Molecular Weight250.12 g/mol
Exact Mass249.97
IUPAC Name1,1,2-trifluoroethanol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.OC(F)(F)CF
InChIInChI=1S/C2H3F3O.CHF3O3S/c3-1-2(4,5)6;2-1(3,4)8(5,6)7/h6H,1H2;(H,5,6,7)
InChIKeyIUKQQXKLSGCIHI-UHFFFAOYSA-N
XLogP0.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
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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Related Compounds

1,1-Difluoroethoxy(difluoro)methanesulfonic acid
CID 58214195
1,2,2-Trifluoroethanol;trifluoromethanesulfonic acid
CID 87109033
Methanesulfonic acid;1,1,2-trifluoroethanol
CID 87548532
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonic acid;1,1,2-trifluoroethanol
CID 88076874
Hydrogen-substituted Perfluoro Ether butane sulfonic acid
CID 121422749
1,1-Difluoroethanol;methanesulfonic acid
CID 174951168
2,2,2-Trifluoroethanol;trifluoromethanesulfonic acid
CID 158483405

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoroethanol;trifluoromethanesulfonic acid?
The IUPAC name of 1,1,2-trifluoroethanol;trifluoromethanesulfonic acid (CID 86640107) is 1,1,2-trifluoroethanol;trifluoromethanesulfonic acid.
What is the SMILES notation for 1,1,2-trifluoroethanol;trifluoromethanesulfonic acid?
The canonical SMILES for 1,1,2-trifluoroethanol;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.OC(F)(F)CF.
What is the InChIKey of 1,1,2-trifluoroethanol;trifluoromethanesulfonic acid?
The InChIKey is IUKQQXKLSGCIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3F3O.CHF3O3S/c3-1-2(4,5)6;2-1(3,4)8(5,6)7/h6H,1H2;(H,5,6,7).
What are the key properties of 1,1,2-trifluoroethanol;trifluoromethanesulfonic acid?
1,1,2-trifluoroethanol;trifluoromethanesulfonic acid has a molecular weight of 250.12 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoroethanol;trifluoromethanesulfonic acid is sourced from PubChem (CID 86640107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).