1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate

C9H12F3N2O4S+ — CID 175042150

IUPAC1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate
SMILESCCC(n1cc[n+](C)c1)S(=O)(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3N2O4S/c1-3-7(14-5-4-13(2)6-14)19(16,17)18-8(15)9(10,11)12/h4-7H,3H2,1-2H3/q+1
InChIKeyVNRPVIGCTFSGLU-UHFFFAOYSA-N
MW301.27 g/mol
LogP0.66
Rot. Bonds4

About 1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate

1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate (PubChem CID 175042150) has the molecular formula C9H12F3N2O4S+ and a molecular weight of 301.27 g/mol. Its IUPAC name is 1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate
PubChem CID175042150
Molecular FormulaC9H12F3N2O4S+
Molecular Weight301.27 g/mol
Exact Mass301.05
IUPAC Name1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate
SMILESCCC(n1cc[n+](C)c1)S(=O)(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3N2O4S/c1-3-7(14-5-4-13(2)6-14)19(16,17)18-8(15)9(10,11)12/h4-7H,3H2,1-2H3/q+1
InChIKeyVNRPVIGCTFSGLU-UHFFFAOYSA-N
XLogP0.66
TPSA69.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 50.66
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_1', 'substructure': 'N/A'}

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Related Compounds

1-Butyl-3-methylimidazolium trifluoromethanesulfonate
CID 2734246
1-Methyl-3-propylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12040508
1-Ethyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 71310875
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
4-(3-Butyl-1-imidazolio)-1-butanesulfonic acid triflate
CID 11475374
1-Ethyl-3-methylimidazolium bis(perfluoroethylsulfonyl)imide
CID 16212470
1-(4-Sulfobutyl)-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 87059943
1-Butyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 87095945
1-Butyl-3-ethylimidazolium trifluoromethane sulfonate
CID 87169316
1-Ethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 121235109
1-Propylsulfonic-3-methylimidazolium trifluoromethanesulfonate
CID 11291170

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate (CID 175042150) is 1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate is CCC(n1cc[n+](C)c1)S(=O)(=O)OC(=O)C(F)(F)F.
What is the InChIKey of 1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate?
The InChIKey is VNRPVIGCTFSGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N2O4S/c1-3-7(14-5-4-13(2)6-14)19(16,17)18-8(15)9(10,11)12/h4-7H,3H2,1-2H3/q+1.
What are the key properties of 1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate?
1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate has a molecular weight of 301.27 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 175042150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).