1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,5,5-octafluoropentyl sulfate

C13H18F8N2O4S — CID 11525233

IUPAC1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,5,5-octafluoropentyl sulfate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H15N2.C5H4F8O4S/c1-3-4-5-10-7-6-9(2)8-10;6-2(7)4(10,11)5(12,13)3(8,9)1-17-18(14,15)16/h6-8H,3-5H2,1-2H3;2H,1H2,(H,14,15,16)/q+1;/p-1
InChIKeyIRYUVQAGQSBKKT-UHFFFAOYSA-M
MW450.35 g/mol
LogP2.75
Rot. Bonds9

About 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,5,5-octafluoropentyl sulfate

1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,5,5-octafluoropentyl sulfate (PubChem CID 11525233) has the molecular formula C13H18F8N2O4S and a molecular weight of 450.35 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,5,5-octafluoropentyl sulfate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,5,5-octafluoropentyl sulfate
PubChem CID11525233
Molecular FormulaC13H18F8N2O4S
Molecular Weight450.35 g/mol
Exact Mass450.09
IUPAC Name1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,5,5-octafluoropentyl sulfate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H15N2.C5H4F8O4S/c1-3-4-5-10-7-6-9(2)8-10;6-2(7)4(10,11)5(12,13)3(8,9)1-17-18(14,15)16/h6-8H,3-5H2,1-2H3;2H,1H2,(H,14,15,16)/q+1;/p-1
InChIKeyIRYUVQAGQSBKKT-UHFFFAOYSA-M
XLogP2.75
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 52.75
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-3-methylimidazolium ethylsulfate
CID 12095229
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-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
1-Butyl-3-methylimidazolium hydrogen sulfate
CID 11424880

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,5,5-octafluoropentyl sulfate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,5,5-octafluoropentyl sulfate (CID 11525233) is 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,5,5-octafluoropentyl sulfate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,5,5-octafluoropentyl sulfate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,5,5-octafluoropentyl sulfate is CCCCn1cc[n+](C)c1.O=S(=O)([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,5,5-octafluoropentyl sulfate?
The InChIKey is IRYUVQAGQSBKKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C5H4F8O4S/c1-3-4-5-10-7-6-9(2)8-10;6-2(7)4(10,11)5(12,13)3(8,9)1-17-18(14,15)16/h6-8H,3-5H2,1-2H3;2H,1H2,(H,14,15,16)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,5,5-octafluoropentyl sulfate?
1-butyl-3-methylimidazol-3-ium;2,2,3,3,4,4,5,5-octafluoropentyl sulfate has a molecular weight of 450.35 g/mol, XLogP of 2.75, 9 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;2,2,3,3,4,4,5,5-octafluoropentyl sulfate is sourced from PubChem (CID 11525233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).