1,2,2-trifluoroethanol;trifluoromethanesulfonic acid

C3H4F6O4S — CID 87109033

IUPAC1,2,2-trifluoroethanol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.OC(F)C(F)F
InChIInChI=1S/C2H3F3O.CHF3O3S/c3-1(4)2(5)6;2-1(3,4)8(5,6)7/h1-2,6H;(H,5,6,7)
InChIKeyBXWRQDJGPNXKAG-UHFFFAOYSA-N
MW250.12 g/mol
LogP0.93
Rot. Bonds1

About 1,2,2-trifluoroethanol;trifluoromethanesulfonic acid

1,2,2-trifluoroethanol;trifluoromethanesulfonic acid (PubChem CID 87109033) has the molecular formula C3H4F6O4S and a molecular weight of 250.12 g/mol. Its IUPAC name is 1,2,2-trifluoroethanol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1,2,2-trifluoroethanol;trifluoromethanesulfonic acid
PubChem CID87109033
Molecular FormulaC3H4F6O4S
Molecular Weight250.12 g/mol
Exact Mass249.97
IUPAC Name1,2,2-trifluoroethanol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.OC(F)C(F)F
InChIInChI=1S/C2H3F3O.CHF3O3S/c3-1(4)2(5)6;2-1(3,4)8(5,6)7/h1-2,6H;(H,5,6,7)
InChIKeyBXWRQDJGPNXKAG-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
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'}

Analyze 1,2,2-trifluoroethanol;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Hydroxyethyl trifluoromethanesulfonate
CID 13807469
2,2-Difluoro-2-sulfoethanol
CID 25230670
1,1,2,2-Tetrafluoro-3-hydroxypropane-1-sulfonic acid
CID 58037042
1,1,2-Trifluoroethanol;trifluoromethanesulfonic acid
CID 86640107
Sodium 2-hydroxy-1,1-difluoroethanesulfonic acid
CID 86650905
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonic acid;2,2,2-trifluoroethanol
CID 87242978
Ethanol;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 90758524
1,2,2,2-Tetrafluoroethoxymethanesulfonic acid
CID 124193387
Ethanol;trifluoromethanesulfonic acid
CID 157208769
2,2,3,3-Tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate
CID 158031952
2,2,2-Trifluoroethanol;2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 160038180
Silver;ethanol;trifluoromethanesulfonate
CID 160544668

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trifluoroethanol;trifluoromethanesulfonic acid?
The IUPAC name of 1,2,2-trifluoroethanol;trifluoromethanesulfonic acid (CID 87109033) is 1,2,2-trifluoroethanol;trifluoromethanesulfonic acid.
What is the SMILES notation for 1,2,2-trifluoroethanol;trifluoromethanesulfonic acid?
The canonical SMILES for 1,2,2-trifluoroethanol;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.OC(F)C(F)F.
What is the InChIKey of 1,2,2-trifluoroethanol;trifluoromethanesulfonic acid?
The InChIKey is BXWRQDJGPNXKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3F3O.CHF3O3S/c3-1(4)2(5)6;2-1(3,4)8(5,6)7/h1-2,6H;(H,5,6,7).
What are the key properties of 1,2,2-trifluoroethanol;trifluoromethanesulfonic acid?
1,2,2-trifluoroethanol;trifluoromethanesulfonic acid has a molecular weight of 250.12 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trifluoroethanol;trifluoromethanesulfonic acid is sourced from PubChem (CID 87109033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).