4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate

C10H15F3N2O5S — CID 11771906

IUPAC4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate
SMILESC[n+]1ccn(CCCCS(=O)(=O)O)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H14N2O3S.C2HF3O2/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;3-2(4,5)1(6)7/h5-6,8H,2-4,7H2,1H3;(H,6,7)
InChIKeyRXBCAJRBHYBDJZ-UHFFFAOYSA-N
MW332.30 g/mol
LogP-0.72
Rot. Bonds5

About 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate

4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate (PubChem CID 11771906) has the molecular formula C10H15F3N2O5S and a molecular weight of 332.30 g/mol. Its IUPAC name is 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate
PubChem CID11771906
Molecular FormulaC10H15F3N2O5S
Molecular Weight332.30 g/mol
Exact Mass332.07
IUPAC Name4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate
SMILESC[n+]1ccn(CCCCS(=O)(=O)O)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H14N2O3S.C2HF3O2/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;3-2(4,5)1(6)7/h5-6,8H,2-4,7H2,1H3;(H,6,7)
InChIKeyRXBCAJRBHYBDJZ-UHFFFAOYSA-N
XLogP-0.72
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-3-methylimidazolium trifluoromethanesulfonate
CID 2734246
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
1-(4-Sulfobutyl)-3-methylimidazolium hydrogen sulfate
CID 11290044
4-(3-Butyl-1-imidazolio)-1-butanesulfonic acid triflate
CID 11475374
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
4-(3-Methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 11290045
1-Propylsulfonic-3-methylimidazolium trifluoromethanesulfonate
CID 11291170
1-Sulfobutyl-3-methylimidazolium trifluoromethansulfonate
CID 11451467
1-Butyl-3-methylimidazolium nonafluorobutanesulfonate
CID 22678978
1-Ethyl-3-methylimidazolium nonafluoro-1-butanesulfonate
CID 22678980

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate?
The IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate (CID 11771906) is 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate is C[n+]1ccn(CCCCS(=O)(=O)O)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate?
The InChIKey is RXBCAJRBHYBDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S.C2HF3O2/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;3-2(4,5)1(6)7/h5-6,8H,2-4,7H2,1H3;(H,6,7).
What are the key properties of 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate?
4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate has a molecular weight of 332.30 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 11771906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).