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

C8H8F8N2O4S — CID 143274476

IUPAC1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
SMILESC[NH+]1C=CN=C1.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C4H2F8O4S.C4H6N2/c5-1(2(6,7)17(13,14)15)16-4(11,12)3(8,9)10;1-6-3-2-5-4-6/h1H,(H,13,14,15);2-4H,1H3
InChIKeyYCRFGVUKVYIXMG-UHFFFAOYSA-N
MW380.21 g/mol
LogP0.61
Rot. Bonds4

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

1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate (PubChem CID 143274476) has the molecular formula C8H8F8N2O4S and a molecular weight of 380.21 g/mol. Its IUPAC name is 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate.

Molecular Properties

Compound Name1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
PubChem CID143274476
Molecular FormulaC8H8F8N2O4S
Molecular Weight380.21 g/mol
Exact Mass380.01
IUPAC Name1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
SMILESC[NH+]1C=CN=C1.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C4H2F8O4S.C4H6N2/c5-1(2(6,7)17(13,14)15)16-4(11,12)3(8,9)10;1-6-3-2-5-4-6/h1H,(H,13,14,15);2-4H,1H3
InChIKeyYCRFGVUKVYIXMG-UHFFFAOYSA-N
XLogP0.61
TPSA83.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The IUPAC name of 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate (CID 143274476) is 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate.
What is the SMILES notation for 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The canonical SMILES for 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate is C[NH+]1C=CN=C1.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The InChIKey is YCRFGVUKVYIXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F8O4S.C4H6N2/c5-1(2(6,7)17(13,14)15)16-4(11,12)3(8,9)10;1-6-3-2-5-4-6/h1H,(H,13,14,15);2-4H,1H3.
What are the key properties of 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate has a molecular weight of 380.21 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate is sourced from PubChem (CID 143274476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).