1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid

C3H2F6O4S — CID 87095933

IUPAC1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)OC(F)(F)F
InChIInChI=1S/C3H2F6O4S/c4-1(13-3(7,8)9)2(5,6)14(10,11)12/h1H,(H,10,11,12)
InChIKeyRPMRMGYXLGRRCC-UHFFFAOYSA-N
MW248.10 g/mol
LogP1.30
Rot. Bonds3

About 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid

1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid (PubChem CID 87095933) has the molecular formula C3H2F6O4S and a molecular weight of 248.10 g/mol. Its IUPAC name is 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid
PubChem CID87095933
Molecular FormulaC3H2F6O4S
Molecular Weight248.10 g/mol
Exact Mass247.96
IUPAC Name1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)OC(F)(F)F
InChIInChI=1S/C3H2F6O4S/c4-1(13-3(7,8)9)2(5,6)14(10,11)12/h1H,(H,10,11,12)
InChIKeyRPMRMGYXLGRRCC-UHFFFAOYSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid?
The IUPAC name of 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid (CID 87095933) is 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)OC(F)(F)F.
What is the InChIKey of 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid?
The InChIKey is RPMRMGYXLGRRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F6O4S/c4-1(13-3(7,8)9)2(5,6)14(10,11)12/h1H,(H,10,11,12).
What are the key properties of 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid?
1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid has a molecular weight of 248.10 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid is sourced from PubChem (CID 87095933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).