2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate

C7H8Cl3F3N2O6S2 — CID 11561326

IUPAC2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)OCC(Cl)(Cl)Cl)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H8Cl3N2O3S.CHF3O3S/c1-10-2-3-11(5-10)15(12,13)14-4-6(7,8)9;2-1(3,4)8(5,6)7/h2-3,5H,4H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyRCNDUSSSXMVXGQ-UHFFFAOYSA-M
MW443.64 g/mol
LogP0.84
Rot. Bonds3

About 2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate

2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate (PubChem CID 11561326) has the molecular formula C7H8Cl3F3N2O6S2 and a molecular weight of 443.64 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
PubChem CID11561326
Molecular FormulaC7H8Cl3F3N2O6S2
Molecular Weight443.64 g/mol
Exact Mass441.88
IUPAC Name2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)OCC(Cl)(Cl)Cl)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H8Cl3N2O3S.CHF3O3S/c1-10-2-3-11(5-10)15(12,13)14-4-6(7,8)9;2-1(3,4)8(5,6)7/h2-3,5H,4H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyRCNDUSSSXMVXGQ-UHFFFAOYSA-M
XLogP0.84
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
CID 142424321
1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158849714
3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate
CID 135372914
3-methylimidazol-3-ium-1-sulfonate
CID 4208971
1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
CID 87285145
1-ethylsulfonyl-3-methylimidazol-3-ium
CID 175458689
1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158454189
tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate
CID 126507794
1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 11163544
4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate
CID 139490874
1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate
CID 142680828
1-methanidylsulfonyl-3-methylimidazol-3-ium;yttrium
CID 59879815

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate?
The IUPAC name of 2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate (CID 11561326) is 2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate.
What is the SMILES notation for 2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate?
The canonical SMILES for 2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate is C[n+]1ccn(S(=O)(=O)OCC(Cl)(Cl)Cl)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate?
The InChIKey is RCNDUSSSXMVXGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8Cl3N2O3S.CHF3O3S/c1-10-2-3-11(5-10)15(12,13)14-4-6(7,8)9;2-1(3,4)8(5,6)7/h2-3,5H,4H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate?
2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate has a molecular weight of 443.64 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate is sourced from PubChem (CID 11561326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).