2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate

C10H12F8N2O4S — CID 87581881

IUPAC2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
SMILESCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C6H10N2.C4H2F8O4S/c1-3-6-7-4-5-8(6)2;5-1(2(6,7)17(13,14)15)16-4(11,12)3(8,9)10/h4-5H,3H2,1-2H3;1H,(H,13,14,15)
InChIKeyWACJEHQYULOSGG-UHFFFAOYSA-N
MW408.27 g/mol
LogP1.99
Rot. Bonds5

About 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate

2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate (PubChem CID 87581881) has the molecular formula C10H12F8N2O4S and a molecular weight of 408.27 g/mol. Its IUPAC name is 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate.

Molecular Properties

Compound Name2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
PubChem CID87581881
Molecular FormulaC10H12F8N2O4S
Molecular Weight408.27 g/mol
Exact Mass408.04
IUPAC Name2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
SMILESCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C6H10N2.C4H2F8O4S/c1-3-6-7-4-5-8(6)2;5-1(2(6,7)17(13,14)15)16-4(11,12)3(8,9)10/h4-5H,3H2,1-2H3;1H,(H,13,14,15)
InChIKeyWACJEHQYULOSGG-UHFFFAOYSA-N
XLogP1.99
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The IUPAC name of 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate (CID 87581881) is 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate.
What is the SMILES notation for 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The canonical SMILES for 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate is CCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The InChIKey is WACJEHQYULOSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C4H2F8O4S/c1-3-6-7-4-5-8(6)2;5-1(2(6,7)17(13,14)15)16-4(11,12)3(8,9)10/h4-5H,3H2,1-2H3;1H,(H,13,14,15).
What are the key properties of 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate has a molecular weight of 408.27 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate is sourced from PubChem (CID 87581881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).