trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate

C13H22F3N2O5S2+ — CID 175193429

IUPACtrifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate
SMILESCCCCCCCC(n1cc[n+](C)c1)S(=O)(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H22F3N2O5S2/c1-3-4-5-6-7-8-12(18-10-9-17(2)11-18)24(19,20)23-25(21,22)13(14,15)16/h9-12H,3-8H2,1-2H3/q+1
InChIKeyOJIGDUJUQUJGRT-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.37
Rot. Bonds10

About trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate

trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate (PubChem CID 175193429) has the molecular formula C13H22F3N2O5S2+ and a molecular weight of 407.46 g/mol. Its IUPAC name is trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate
PubChem CID175193429
Molecular FormulaC13H22F3N2O5S2+
Molecular Weight407.46 g/mol
Exact Mass407.09
IUPAC Nametrifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate
SMILESCCCCCCCC(n1cc[n+](C)c1)S(=O)(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H22F3N2O5S2/c1-3-4-5-6-7-8-12(18-10-9-17(2)11-18)24(19,20)23-25(21,22)13(14,15)16/h9-12H,3-8H2,1-2H3/q+1
InChIKeyOJIGDUJUQUJGRT-UHFFFAOYSA-N
XLogP2.37
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
1-(1-bromododecyl)-3-methylimidazol-3-ium
CID 142708661
1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide
CID 169097436
1-heptan-2-yl-3-methylimidazol-3-ium
CID 170714880
1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
CID 174423729
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-methylimidazol-3-ium
CID 10411334
1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158849714
1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 166681147
4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate
CID 174585990
1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide
CID 175686231
1-(3-methylimidazol-3-ium-1-yl)butyl acetate
CID 175074173
pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 159747202

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate?
The IUPAC name of trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate (CID 175193429) is trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate.
What is the SMILES notation for trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate?
The canonical SMILES for trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate is CCCCCCCC(n1cc[n+](C)c1)S(=O)(=O)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate?
The InChIKey is OJIGDUJUQUJGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N2O5S2/c1-3-4-5-6-7-8-12(18-10-9-17(2)11-18)24(19,20)23-25(21,22)13(14,15)16/h9-12H,3-8H2,1-2H3/q+1.
What are the key properties of trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate?
trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate has a molecular weight of 407.46 g/mol, XLogP of 2.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate is sourced from PubChem (CID 175193429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).