1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate

C10H17F3N2O3S — CID 140652261

IUPAC1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C8H15N2.C2H3F3O3S/c1-3-4-5-10-7-6-9(2)8-10;3-2(4,5)1-9(6,7)8/h6-8H,3-5H2,1-2H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyWGCOTPLCCFYGKV-UHFFFAOYSA-M
MW302.32 g/mol
LogP1.21
Rot. Bonds4

About 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate

1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate (PubChem CID 140652261) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate
PubChem CID140652261
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C8H15N2.C2H3F3O3S/c1-3-4-5-10-7-6-9(2)8-10;3-2(4,5)1-9(6,7)8/h6-8H,3-5H2,1-2H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyWGCOTPLCCFYGKV-UHFFFAOYSA-M
XLogP1.21
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium
CID 22061689
magnesium;1-butyl-3-methylimidazol-3-ium;hydride;trifluoromethanesulfonic acid
CID 175115848
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 87284996
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508
1-butyl-3-methylimidazol-3-ium;butyl sulfate
CID 87240921
bis(1,1,2,2,2-pentafluoroethyl)phosphinate;1-butyl-3-methylimidazol-3-ium
CID 18451606
1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 166681147
1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-methylimidazol-3-ium
CID 10411334

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate (CID 140652261) is 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate is CCCCn1cc[n+](C)c1.O=S(=O)([O-])CC(F)(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate?
The InChIKey is WGCOTPLCCFYGKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C2H3F3O3S/c1-3-4-5-10-7-6-9(2)8-10;3-2(4,5)1-9(6,7)8/h6-8H,3-5H2,1-2H3;1H2,(H,6,7,8)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate?
1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate has a molecular weight of 302.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 140652261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).