1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate

C11H17F3N2O4S — CID 139194925

IUPAC1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate
SMILESC[n+]1ccn(C[C@@H]2CCCCO2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H17N2O.CHF3O3S/c1-11-5-6-12(9-11)8-10-4-2-3-7-13-10;2-1(3,4)8(5,6)7/h5-6,9-10H,2-4,7-8H2,1H3;(H,5,6,7)/q+1;/p-1/t10-;/m0./s1
InChIKeyHHFSXHHCGQGRTM-PPHPATTJSA-M
MW330.33 g/mol
LogP0.93
Rot. Bonds2

About 1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate

1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate (PubChem CID 139194925) has the molecular formula C11H17F3N2O4S and a molecular weight of 330.33 g/mol. Its IUPAC name is 1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate
PubChem CID139194925
Molecular FormulaC11H17F3N2O4S
Molecular Weight330.33 g/mol
Exact Mass330.09
IUPAC Name1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate
SMILESC[n+]1ccn(C[C@@H]2CCCCO2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H17N2O.CHF3O3S/c1-11-5-6-12(9-11)8-10-4-2-3-7-13-10;2-1(3,4)8(5,6)7/h5-6,9-10H,2-4,7-8H2,1H3;(H,5,6,7)/q+1;/p-1/t10-;/m0./s1
InChIKeyHHFSXHHCGQGRTM-PPHPATTJSA-M
XLogP0.93
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.93
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate (CID 139194925) is 1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate is C[n+]1ccn(C[C@@H]2CCCCO2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate?
The InChIKey is HHFSXHHCGQGRTM-PPHPATTJSA-M. The full InChI is InChI=1S/C10H17N2O.CHF3O3S/c1-11-5-6-12(9-11)8-10-4-2-3-7-13-10;2-1(3,4)8(5,6)7/h5-6,9-10H,2-4,7-8H2,1H3;(H,5,6,7)/q+1;/p-1/t10-;/m0./s1.
What are the key properties of 1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate?
1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate has a molecular weight of 330.33 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 139194925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).