2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate

C11H16F6N2O3S — CID 87122130

IUPAC2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
SMILESCCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C8H14N2.C3H2F6O3S/c1-3-4-5-8-9-6-7-10(8)2;4-1(2(5,6)7)3(8,9)13(10,11)12/h6-7H,3-5H2,1-2H3;1H,(H,10,11,12)
InChIKeyNAJWTPAHATZHBK-UHFFFAOYSA-N
MW370.32 g/mol
LogP2.21
Rot. Bonds5

About 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate

2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate (PubChem CID 87122130) has the molecular formula C11H16F6N2O3S and a molecular weight of 370.32 g/mol. Its IUPAC name is 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
PubChem CID87122130
Molecular FormulaC11H16F6N2O3S
Molecular Weight370.32 g/mol
Exact Mass370.08
IUPAC Name2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
SMILESCCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C8H14N2.C3H2F6O3S/c1-3-4-5-8-9-6-7-10(8)2;4-1(2(5,6)7)3(8,9)13(10,11)12/h6-7H,3-5H2,1-2H3;1H,(H,10,11,12)
InChIKeyNAJWTPAHATZHBK-UHFFFAOYSA-N
XLogP2.21
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-Butyl-2,3-dimethylimidazolium Trifluoromethanesulfonate
CID 2734250
1-methyl-3-octyl-1H-imidazol-3-ium 1,1,2,2-tetrafluoroethane-1-sulfonate
CID 87096018
1-Butyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 87095945
1,1,1-trifluoro-N-[5-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]pentyl]methanesulfonamide chloride
CID 136001992
Trifluoromethanesulfonic acid--1-butyl-1H-imidazole (1/1)
CID 11391671
1-Methylimidazolium triflate
CID 21903738
Butyl methyl imidazolium triflate
CID 22027143
1-Butyl-3-methylimidazolium nonafluorobutanesulfonate
CID 22678978
Ethylmethylimidazolium bis[(trifluoromethyl)sulfonyl]amide
CID 23118338
1-Butyl-3-methylimidazolium 1,1,2,3,3,3-hexafluoropropanesulfonate
CID 87096022
1,2-Dimethyl-3-octyl-1H-imidazol-3-ium trifluoromethanesulfonate
CID 87228860
1-Heptyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 87285109

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate (CID 87122130) is 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate is CCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is NAJWTPAHATZHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C3H2F6O3S/c1-3-4-5-8-9-6-7-10(8)2;4-1(2(5,6)7)3(8,9)13(10,11)12/h6-7H,3-5H2,1-2H3;1H,(H,10,11,12).
What are the key properties of 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate?
2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 370.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 87122130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).