1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate

C12H16F8N2O4S — CID 87095993

IUPAC1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C8H15N2.C4H2F8O4S/c1-3-4-5-10-7-6-9(2)8-10;5-1(2(6,7)17(13,14)15)16-4(11,12)3(8,9)10/h6-8H,3-5H2,1-2H3;1H,(H,13,14,15)/q+1;/p-1
InChIKeyZIPFNZZMKGEBFU-UHFFFAOYSA-M
MW436.32 g/mol
LogP2.70
Rot. Bonds7

About 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate

1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate (PubChem CID 87095993) has the molecular formula C12H16F8N2O4S and a molecular weight of 436.32 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
PubChem CID87095993
Molecular FormulaC12H16F8N2O4S
Molecular Weight436.32 g/mol
Exact Mass436.07
IUPAC Name1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C8H15N2.C4H2F8O4S/c1-3-4-5-10-7-6-9(2)8-10;5-1(2(6,7)17(13,14)15)16-4(11,12)3(8,9)10/h6-8H,3-5H2,1-2H3;1H,(H,13,14,15)/q+1;/p-1
InChIKeyZIPFNZZMKGEBFU-UHFFFAOYSA-M
XLogP2.70
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12184591
1-Methyl-3-n-octylimidazolium Trifluoromethanesulfonate
CID 16212746
1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667
1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11258643
1-Ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 11731903
1-Heptyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12184590
1-Decyl-3-methylimidazolium triflate
CID 22239085
1-Butyl-3-methylimidazolium trifluoromethanesulfonate
CID 2734246
1-Hexyl-3-methylimidazolium Trifluoromethanesulfonate
CID 2734247
1-Butyl-2,3-dimethylimidazolium Trifluoromethanesulfonate
CID 2734250

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate (CID 87095993) is 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate is CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The InChIKey is ZIPFNZZMKGEBFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C4H2F8O4S/c1-3-4-5-10-7-6-9(2)8-10;5-1(2(6,7)17(13,14)15)16-4(11,12)3(8,9)10/h6-8H,3-5H2,1-2H3;1H,(H,13,14,15)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate has a molecular weight of 436.32 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate is sourced from PubChem (CID 87095993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).