formonitrile;trifluoromethanesulfonic acid

C2H2F3NO3S — CID 87573592

IUPACformonitrile;trifluoromethanesulfonic acid
SMILESC#N.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/CHF3O3S.CHN/c2-1(3,4)8(5,6)7;1-2/h(H,5,6,7);1H
InChIKeyZJBCHLONTDTJOM-UHFFFAOYSA-N
MW177.10 g/mol
LogP0.53
Rot. Bonds

About formonitrile;trifluoromethanesulfonic acid

formonitrile;trifluoromethanesulfonic acid (PubChem CID 87573592) has the molecular formula C2H2F3NO3S and a molecular weight of 177.10 g/mol. Its IUPAC name is formonitrile;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nameformonitrile;trifluoromethanesulfonic acid
PubChem CID87573592
Molecular FormulaC2H2F3NO3S
Molecular Weight177.10 g/mol
Exact Mass176.97
IUPAC Nameformonitrile;trifluoromethanesulfonic acid
SMILESC#N.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/CHF3O3S.CHN/c2-1(3,4)8(5,6)7;1-2/h(H,5,6,7);1H
InChIKeyZJBCHLONTDTJOM-UHFFFAOYSA-N
XLogP0.53
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.10
LogP ≤ 50.53
H-Bond Donors ≤ 51
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

trifluoromethanesulfonic acid cyanide
CID 171930627
platinum;trifluoromethanesulfonic acid
CID 87655055
bis(trifluoromethanesulfonic acid);ytterbium
CID 72641674
trifluoromethanesulfonic acid;zinc
CID 45051803
osmium;bis(trifluoromethanesulfonic acid)
CID 174919112
trifluoromethanesulfonic acid;hydrofluoride
CID 87139590
bis(trifluoromethanesulfonic acid);zinc;hydrate
CID 175736701
azane;osmium;tris(trifluoromethanesulfonic acid)
CID 85298772
strontium;hydride;trifluoromethanesulfonic acid
CID 173218356
hafnium;trifluoromethanesulfonic acid;hydrate
CID 174756468
iodomethane;trifluoromethanesulfonic acid
CID 87959782
phosphane;trifluoromethanesulfonic acid;zinc;hydrofluoride
CID 174954004

Frequently Asked Questions

What is the IUPAC name of formonitrile;trifluoromethanesulfonic acid?
The IUPAC name of formonitrile;trifluoromethanesulfonic acid (CID 87573592) is formonitrile;trifluoromethanesulfonic acid.
What is the SMILES notation for formonitrile;trifluoromethanesulfonic acid?
The canonical SMILES for formonitrile;trifluoromethanesulfonic acid is C#N.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of formonitrile;trifluoromethanesulfonic acid?
The InChIKey is ZJBCHLONTDTJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/CHF3O3S.CHN/c2-1(3,4)8(5,6)7;1-2/h(H,5,6,7);1H.
What are the key properties of formonitrile;trifluoromethanesulfonic acid?
formonitrile;trifluoromethanesulfonic acid has a molecular weight of 177.10 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formonitrile;trifluoromethanesulfonic acid is sourced from PubChem (CID 87573592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).