1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate

C8H13F3N2O5S — CID 175401093

IUPAC1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate
SMILESCC(O)n1cc[n+](CCO)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H13N2O2.CHF3O3S/c1-7(11)9-3-2-8(6-9)4-5-10;2-1(3,4)8(5,6)7/h2-3,6-7,10-11H,4-5H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyVZPZFQYMULOKIG-UHFFFAOYSA-M
MW306.26 g/mol
LogP-0.67
Rot. Bonds3

About 1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate

1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate (PubChem CID 175401093) has the molecular formula C8H13F3N2O5S and a molecular weight of 306.26 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate
PubChem CID175401093
Molecular FormulaC8H13F3N2O5S
Molecular Weight306.26 g/mol
Exact Mass306.05
IUPAC Name1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate
SMILESCC(O)n1cc[n+](CCO)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H13N2O2.CHF3O3S/c1-7(11)9-3-2-8(6-9)4-5-10;2-1(3,4)8(5,6)7/h2-3,6-7,10-11H,4-5H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyVZPZFQYMULOKIG-UHFFFAOYSA-M
XLogP-0.67
TPSA106.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate?
The IUPAC name of 1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate (CID 175401093) is 1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate.
What is the SMILES notation for 1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate?
The canonical SMILES for 1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate is CC(O)n1cc[n+](CCO)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate?
The InChIKey is VZPZFQYMULOKIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2O2.CHF3O3S/c1-7(11)9-3-2-8(6-9)4-5-10;2-1(3,4)8(5,6)7/h2-3,6-7,10-11H,4-5H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate?
1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate has a molecular weight of 306.26 g/mol, XLogP of -0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;trifluoromethanesulfonate is sourced from PubChem (CID 175401093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).