1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid

C10H13F6N2O4S+ — CID 102418050

IUPAC1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESCc1n(CCOC(F)(F)C(F)(C(F)(F)F)S(=O)(=O)O)cc[n+]1C
InChIInChI=1S/C10H12F6N2O4S/c1-7-17(2)3-4-18(7)5-6-22-10(15,16)8(11,9(12,13)14)23(19,20)21/h3-4H,5-6H2,1-2H3/p+1
InChIKeyOIKNMTHLVZNVLA-UHFFFAOYSA-O
MW371.28 g/mol
LogP1.35
Rot. Bonds6

About 1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid

1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid (PubChem CID 102418050) has the molecular formula C10H13F6N2O4S+ and a molecular weight of 371.28 g/mol. Its IUPAC name is 1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid
PubChem CID102418050
Molecular FormulaC10H13F6N2O4S+
Molecular Weight371.28 g/mol
Exact Mass371.05
IUPAC Name1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESCc1n(CCOC(F)(F)C(F)(C(F)(F)F)S(=O)(=O)O)cc[n+]1C
InChIInChI=1S/C10H12F6N2O4S/c1-7-17(2)3-4-18(7)5-6-22-10(15,16)8(11,9(12,13)14)23(19,20)21/h3-4H,5-6H2,1-2H3/p+1
InChIKeyOIKNMTHLVZNVLA-UHFFFAOYSA-O
XLogP1.35
TPSA72.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
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

1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
1-(2-methoxyethyl)-2,3-dimethylimidazol-3-ium
CID 59602015
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dimethylimidazol-3-ium
CID 100942517
2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate
CID 141483364
1-butyl-2,3-dimethylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 123134715
1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate
CID 160570305
[1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate
CID 90811612
1-ethyl-2,3-dimethylimidazol-3-ium;hexafluoroantimony(1-)
CID 160599976
4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate
CID 71619311
2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid
CID 91297712
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
bis(trifluoromethylsulfonyl)azanide;1,2,3-trimethylimidazol-1-ium
CID 141479881

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid?
The IUPAC name of 1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid (CID 102418050) is 1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid.
What is the SMILES notation for 1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid?
The canonical SMILES for 1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid is Cc1n(CCOC(F)(F)C(F)(C(F)(F)F)S(=O)(=O)O)cc[n+]1C.
What is the InChIKey of 1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid?
The InChIKey is OIKNMTHLVZNVLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12F6N2O4S/c1-7-17(2)3-4-18(7)5-6-22-10(15,16)8(11,9(12,13)14)23(19,20)21/h3-4H,5-6H2,1-2H3/p+1.
What are the key properties of 1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid?
1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid has a molecular weight of 371.28 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid is sourced from PubChem (CID 102418050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).