1-butyl-3-methylimidazol-3-ium;4,4,5,5,5-pentafluoropentyl sulfate

C13H21F5N2O4S — CID 87457551

IUPAC1-butyl-3-methylimidazol-3-ium;4,4,5,5,5-pentafluoropentyl sulfate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H15N2.C5H7F5O4S/c1-3-4-5-10-7-6-9(2)8-10;6-4(7,5(8,9)10)2-1-3-14-15(11,12)13/h6-8H,3-5H2,1-2H3;1-3H2,(H,11,12,13)/q+1;/p-1
InChIKeyWZNKIUKWDPUYNA-UHFFFAOYSA-M
MW396.38 g/mol
LogP2.55
Rot. Bonds8

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

1-butyl-3-methylimidazol-3-ium;4,4,5,5,5-pentafluoropentyl sulfate (PubChem CID 87457551) has the molecular formula C13H21F5N2O4S and a molecular weight of 396.38 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;4,4,5,5,5-pentafluoropentyl sulfate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;4,4,5,5,5-pentafluoropentyl sulfate
PubChem CID87457551
Molecular FormulaC13H21F5N2O4S
Molecular Weight396.38 g/mol
Exact Mass396.11
IUPAC Name1-butyl-3-methylimidazol-3-ium;4,4,5,5,5-pentafluoropentyl sulfate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H15N2.C5H7F5O4S/c1-3-4-5-10-7-6-9(2)8-10;6-4(7,5(8,9)10)2-1-3-14-15(11,12)13/h6-8H,3-5H2,1-2H3;1-3H2,(H,11,12,13)/q+1;/p-1
InChIKeyWZNKIUKWDPUYNA-UHFFFAOYSA-M
XLogP2.55
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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;4,4,5,5,5-pentafluoropentyl sulfate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;4,4,5,5,5-pentafluoropentyl sulfate (CID 87457551) is 1-butyl-3-methylimidazol-3-ium;4,4,5,5,5-pentafluoropentyl sulfate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;4,4,5,5,5-pentafluoropentyl sulfate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;4,4,5,5,5-pentafluoropentyl sulfate is CCCCn1cc[n+](C)c1.O=S(=O)([O-])OCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;4,4,5,5,5-pentafluoropentyl sulfate?
The InChIKey is WZNKIUKWDPUYNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C5H7F5O4S/c1-3-4-5-10-7-6-9(2)8-10;6-4(7,5(8,9)10)2-1-3-14-15(11,12)13/h6-8H,3-5H2,1-2H3;1-3H2,(H,11,12,13)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;4,4,5,5,5-pentafluoropentyl sulfate?
1-butyl-3-methylimidazol-3-ium;4,4,5,5,5-pentafluoropentyl sulfate has a molecular weight of 396.38 g/mol, XLogP of 2.55, 8 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;4,4,5,5,5-pentafluoropentyl sulfate is sourced from PubChem (CID 87457551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).