trifluoromethanesulfonic acid cyanide

C2HF3NO3S- — CID 171930627

IUPACtrifluoromethanesulfonic acid cyanide
SMILESO=S(=O)(O)C(F)(F)F.[C-]#N
InChIInChI=1S/CHF3O3S.CN/c2-1(3,4)8(5,6)7;1-2/h(H,5,6,7);/q;-1
InChIKeyFRMDMOPDBQCULO-UHFFFAOYSA-N
MW176.09 g/mol
LogP0.49
Rot. Bonds

About trifluoromethanesulfonic acid cyanide

trifluoromethanesulfonic acid cyanide (PubChem CID 171930627) has the molecular formula C2HF3NO3S- and a molecular weight of 176.09 g/mol. Its IUPAC name is trifluoromethanesulfonic acid cyanide.

Molecular Properties

Compound Nametrifluoromethanesulfonic acid cyanide
PubChem CID171930627
Molecular FormulaC2HF3NO3S-
Molecular Weight176.09 g/mol
Exact Mass175.96
IUPAC Nametrifluoromethanesulfonic acid cyanide
SMILESO=S(=O)(O)C(F)(F)F.[C-]#N
InChIInChI=1S/CHF3O3S.CN/c2-1(3,4)8(5,6)7;1-2/h(H,5,6,7);/q;-1
InChIKeyFRMDMOPDBQCULO-UHFFFAOYSA-N
XLogP0.49
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.09
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

formonitrile;trifluoromethanesulfonic acid
CID 87573592
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
benzene;trifluoromethanesulfonic acid
CID 87157881

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonic acid cyanide?
The IUPAC name of trifluoromethanesulfonic acid cyanide (CID 171930627) is trifluoromethanesulfonic acid cyanide.
What is the SMILES notation for trifluoromethanesulfonic acid cyanide?
The canonical SMILES for trifluoromethanesulfonic acid cyanide is O=S(=O)(O)C(F)(F)F.[C-]#N.
What is the InChIKey of trifluoromethanesulfonic acid cyanide?
The InChIKey is FRMDMOPDBQCULO-UHFFFAOYSA-N. The full InChI is InChI=1S/CHF3O3S.CN/c2-1(3,4)8(5,6)7;1-2/h(H,5,6,7);/q;-1.
What are the key properties of trifluoromethanesulfonic acid cyanide?
trifluoromethanesulfonic acid cyanide has a molecular weight of 176.09 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonic acid cyanide is sourced from PubChem (CID 171930627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).