2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate

C7H10F4N2O3S — CID 141170481

IUPAC2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C5H8N2.C2H2F4O3S/c1-5-6-3-4-7(5)2;3-1(4)2(5,6)10(7,8)9/h3-4H,1-2H3;1H,(H,7,8,9)
InChIKeyZEWJIWHEBWLDEX-UHFFFAOYSA-N
MW278.23 g/mol
LogP0.54
Rot. Bonds2

About 2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate

2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 141170481) has the molecular formula C7H10F4N2O3S and a molecular weight of 278.23 g/mol. Its IUPAC name is 2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
PubChem CID141170481
Molecular FormulaC7H10F4N2O3S
Molecular Weight278.23 g/mol
Exact Mass278.03
IUPAC Name2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C5H8N2.C2H2F4O3S/c1-5-6-3-4-7(5)2;3-1(4)2(5,6)10(7,8)9/h3-4H,1-2H3;1H,(H,7,8,9)
InChIKeyZEWJIWHEBWLDEX-UHFFFAOYSA-N
XLogP0.54
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (CID 141170481) is 2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is Cc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)F.
What is the InChIKey of 2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is ZEWJIWHEBWLDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.C2H2F4O3S/c1-5-6-3-4-7(5)2;3-1(4)2(5,6)10(7,8)9/h3-4H,1-2H3;1H,(H,7,8,9).
What are the key properties of 2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 278.23 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 141170481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).