2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate

C7H11F3N2O4S — CID 87454880

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate
SMILESC[n+]1ccn(CCO)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H11N2O.CHF3O3S/c1-7-2-3-8(6-7)4-5-9;2-1(3,4)8(5,6)7/h2-3,6,9H,4-5H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyYDNOTKTUCPTDJM-UHFFFAOYSA-M
MW276.24 g/mol
LogP-0.64
Rot. Bonds2

About 2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate

2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate (PubChem CID 87454880) has the molecular formula C7H11F3N2O4S and a molecular weight of 276.24 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate
PubChem CID87454880
Molecular FormulaC7H11F3N2O4S
Molecular Weight276.24 g/mol
Exact Mass276.04
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate
SMILESC[n+]1ccn(CCO)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H11N2O.CHF3O3S/c1-7-2-3-8(6-7)4-5-9;2-1(3,4)8(5,6)7/h2-3,6,9H,4-5H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyYDNOTKTUCPTDJM-UHFFFAOYSA-M
XLogP-0.64
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Ethyl-3-methylimidazolium ethylsulfate
CID 12095229
1-Ethyl-3-methylimidazolium trifluoromethanesulfonate
CID 2758874
1-Ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 11731903
1-Butyl-3-methylimidazolium trifluoromethanesulfonate
CID 2734246
2-Methyl-1H-imidazole-1-ethanol
CID 74169
1-(2-Hydroxyethyl)-3-methylimidazolium tetrafluoroborate
CID 11344909
1-Ethyl-2,3-dimethylimidazolium triflate
CID 16210995
N-(2-Hydroxyethyl)imidazole
CID 74168
[1-(difluoromethyl)-1H-imidazol-2-yl]methanol
CID 7063912
1-(2-Hydroxyethyl)-3-methylimidazolium chloride
CID 11499271
Nsc-747123
CID 12040511
1-(2-Hydroxyethyl)-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12040512

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate (CID 87454880) is 2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate is C[n+]1ccn(CCO)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate?
The InChIKey is YDNOTKTUCPTDJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2O.CHF3O3S/c1-7-2-3-8(6-7)4-5-9;2-1(3,4)8(5,6)7/h2-3,6,9H,4-5H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate?
2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate has a molecular weight of 276.24 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate is sourced from PubChem (CID 87454880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).