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

C11H16F6N2O4S — CID 87095983

IUPAC1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)F
InChIInChI=1S/C8H15N2.C3H2F6O4S/c1-3-4-5-10-7-6-9(2)8-10;4-1(13-3(7,8)9)2(5,6)14(10,11)12/h6-8H,3-5H2,1-2H3;1H,(H,10,11,12)/q+1;/p-1
InChIKeyMIQNTLMZSDFZQY-UHFFFAOYSA-M
MW386.31 g/mol
LogP2.07
Rot. Bonds6

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

1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate (PubChem CID 87095983) has the molecular formula C11H16F6N2O4S and a molecular weight of 386.31 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
PubChem CID87095983
Molecular FormulaC11H16F6N2O4S
Molecular Weight386.31 g/mol
Exact Mass386.07
IUPAC Name1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)F
InChIInChI=1S/C8H15N2.C3H2F6O4S/c1-3-4-5-10-7-6-9(2)8-10;4-1(13-3(7,8)9)2(5,6)14(10,11)12/h6-8H,3-5H2,1-2H3;1H,(H,10,11,12)/q+1;/p-1
InChIKeyMIQNTLMZSDFZQY-UHFFFAOYSA-M
XLogP2.07
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-3-methylimidazolium ethylsulfate
CID 12095229
1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Decyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 12040509
1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12184591
1-Methyl-3-n-octylimidazolium Trifluoromethanesulfonate
CID 16212746
1-Ethyl-3-methylimidazolium trifluoromethanesulfonate
CID 2758874
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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate (CID 87095983) is 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate is CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
The InChIKey is MIQNTLMZSDFZQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C3H2F6O4S/c1-3-4-5-10-7-6-9(2)8-10;4-1(13-3(7,8)9)2(5,6)14(10,11)12/h6-8H,3-5H2,1-2H3;1H,(H,10,11,12)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate has a molecular weight of 386.31 g/mol, XLogP of 2.07, 6 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-(trifluoromethoxy)ethanesulfonate is sourced from PubChem (CID 87095983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).