1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate

C5H6F4N2O3S — CID 87777028

IUPAC1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESC1=C[NH2+]C=N1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C3H4N2.C2H2F4O3S/c1-2-5-3-4-1;3-1(4)2(5,6)10(7,8)9/h1-3H,(H,4,5);1H,(H,7,8,9)
InChIKeyLOZOAPSBGHOALW-UHFFFAOYSA-N
MW250.17 g/mol
LogP-0.55
Rot. Bonds2

About 1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate

1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87777028) has the molecular formula C5H6F4N2O3S and a molecular weight of 250.17 g/mol. Its IUPAC name is 1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87777028
Molecular FormulaC5H6F4N2O3S
Molecular Weight250.17 g/mol
Exact Mass250.00
IUPAC Name1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESC1=C[NH2+]C=N1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C3H4N2.C2H2F4O3S/c1-2-5-3-4-1;3-1(4)2(5,6)10(7,8)9/h1-3H,(H,4,5);1H,(H,7,8,9)
InChIKeyLOZOAPSBGHOALW-UHFFFAOYSA-N
XLogP-0.55
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate 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

lithium 1,1,2,2-tetrafluoroethanesulfonate
CID 87303573
1H-imidazol-1-ium;sulfuryl dichloride;azide
CID 175026266
3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 121235103
1,1,2,3,3-pentafluoropropane-1-sulfonate
CID 58298540
1,1,2,2-tetrafluoroethanesulfonate;tributylphosphanium
CID 162068588
fluoromethanetrisulfonate
CID 59641509
bismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate)
CID 173339741
dimethylsulfanium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
CID 161156504
phosphanium 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
CID 87619719
1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 143274476
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 87773230
3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 173199917

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate (CID 87777028) is 1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate is C1=C[NH2+]C=N1.O=S(=O)([O-])C(F)(F)C(F)F.
What is the InChIKey of 1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is LOZOAPSBGHOALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.C2H2F4O3S/c1-2-5-3-4-1;3-1(4)2(5,6)10(7,8)9/h1-3H,(H,4,5);1H,(H,7,8,9).
What are the key properties of 1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate?
1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 250.17 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87777028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).