bis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid

C12H21F3N4O6S2 — CID 175343439

IUPACbis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCCCS(=O)(=O)O.Cn1ccnc1.Cn1ccnc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/2C4H6N2.C3H8O3S.CHF3O3S/c2*1-6-3-2-5-4-6;1-2-3-7(4,5)6;2-1(3,4)8(5,6)7/h2*2-4H,1H3;2-3H2,1H3,(H,4,5,6);(H,5,6,7)
InChIKeyRINKEERTGCDQSR-UHFFFAOYSA-N
MW438.45 g/mol
LogP1.52
Rot. Bonds2

About bis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid

bis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid (PubChem CID 175343439) has the molecular formula C12H21F3N4O6S2 and a molecular weight of 438.45 g/mol. Its IUPAC name is bis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid
PubChem CID175343439
Molecular FormulaC12H21F3N4O6S2
Molecular Weight438.45 g/mol
Exact Mass438.09
IUPAC Namebis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCCCS(=O)(=O)O.Cn1ccnc1.Cn1ccnc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/2C4H6N2.C3H8O3S.CHF3O3S/c2*1-6-3-2-5-4-6;1-2-3-7(4,5)6;2-1(3,4)8(5,6)7/h2*2-4H,1H3;2-3H2,1H3,(H,4,5,6);(H,5,6,7)
InChIKeyRINKEERTGCDQSR-UHFFFAOYSA-N
XLogP1.52
TPSA144.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 bis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The IUPAC name of bis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid (CID 175343439) is bis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for bis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The canonical SMILES for bis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid is CCCS(=O)(=O)O.Cn1ccnc1.Cn1ccnc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of bis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The InChIKey is RINKEERTGCDQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6N2.C3H8O3S.CHF3O3S/c2*1-6-3-2-5-4-6;1-2-3-7(4,5)6;2-1(3,4)8(5,6)7/h2*2-4H,1H3;2-3H2,1H3,(H,4,5,6);(H,5,6,7).
What are the key properties of bis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid?
bis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid has a molecular weight of 438.45 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 175343439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).