1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate

C14H24F4N2O3S — CID 87096018

IUPAC1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C12H23N2.C2H2F4O3S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;3-1(4)2(5,6)10(7,8)9/h10-12H,3-9H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1
InChIKeyKPTIHKIMIVDQEG-UHFFFAOYSA-M
MW376.42 g/mol
LogP3.06
Rot. Bonds9

About 1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate

1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87096018) has the molecular formula C14H24F4N2O3S and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87096018
Molecular FormulaC14H24F4N2O3S
Molecular Weight376.42 g/mol
Exact Mass376.14
IUPAC Name1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C12H23N2.C2H2F4O3S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;3-1(4)2(5,6)10(7,8)9/h10-12H,3-9H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1
InChIKeyKPTIHKIMIVDQEG-UHFFFAOYSA-M
XLogP3.06
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-Methyl-3-octylimidazolium hexafluorophosphate
CID 2734243
1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Methyl-3-octylimidazolium tetrafluoroborate
CID 11460221
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-Decyl-3-methylimidazolium hexafluorophosphate
CID 10044526
1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667
1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11258643
1-Decyl-3-methylimidazolium Tetrafluoroborate
CID 11461044

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate (CID 87096018) is 1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate is CCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F.
What is the InChIKey of 1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is KPTIHKIMIVDQEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23N2.C2H2F4O3S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;3-1(4)2(5,6)10(7,8)9/h10-12H,3-9H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1.
What are the key properties of 1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate?
1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 376.42 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octylimidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87096018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).