trifluoromethylsulfonylformic acid

C2HF3O4S — CID 54036452

IUPACtrifluoromethylsulfonylformic acid
SMILESO=C(O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C2HF3O4S/c3-2(4,5)10(8,9)1(6)7/h(H,6,7)
InChIKeyLJHNDKATIYOCST-UHFFFAOYSA-N
MW178.09 g/mol
LogP0.60
Rot. Bonds

About trifluoromethylsulfonylformic acid

trifluoromethylsulfonylformic acid (PubChem CID 54036452) has the molecular formula C2HF3O4S and a molecular weight of 178.09 g/mol. Its IUPAC name is trifluoromethylsulfonylformic acid.

Molecular Properties

Compound Nametrifluoromethylsulfonylformic acid
PubChem CID54036452
Molecular FormulaC2HF3O4S
Molecular Weight178.09 g/mol
Exact Mass177.95
IUPAC Nametrifluoromethylsulfonylformic acid
SMILESO=C(O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C2HF3O4S/c3-2(4,5)10(8,9)1(6)7/h(H,6,7)
InChIKeyLJHNDKATIYOCST-UHFFFAOYSA-N
XLogP0.60
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.09
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sulfurothioic O-acid;2,2,2-trifluoroacetic acid
CID 87348477
benzene;trifluoromethanesulfonic acid
CID 87157881
2-fluoro-2-fluorosulfonylpropanoic acid
CID 139448801
1,1-difluoro-2-hydroxy-2-oxoethanesulfonate
CID 58903308
(1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one
CID 87537087
benzene;copper;trifluoromethanesulfonic acid
CID 87130846
benzene;trifluoromethanesulfonic acid;pentahydrofluoride
CID 174901351
lithium;2-chloro-2,2-difluoroacetic acid;hydride
CID 173193324
3-methyl-2-(trifluoromethylsulfonyl)but-1-ene
CID 89138166
potassium;2,2-difluoro-2-fluorosulfonylacetic acid;hydride
CID 174884700
hydrogen peroxide;sulfuryl difluoride
CID 175008946
osmium;bis(trifluoromethanesulfonic acid)
CID 174919112

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonylformic acid?
The IUPAC name of trifluoromethylsulfonylformic acid (CID 54036452) is trifluoromethylsulfonylformic acid.
What is the SMILES notation for trifluoromethylsulfonylformic acid?
The canonical SMILES for trifluoromethylsulfonylformic acid is O=C(O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of trifluoromethylsulfonylformic acid?
The InChIKey is LJHNDKATIYOCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HF3O4S/c3-2(4,5)10(8,9)1(6)7/h(H,6,7).
What are the key properties of trifluoromethylsulfonylformic acid?
trifluoromethylsulfonylformic acid has a molecular weight of 178.09 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonylformic acid is sourced from PubChem (CID 54036452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).