1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate

C7H14BF4N2O3S- — CID 174991488

IUPAC1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate
SMILESCCCS(=O)(=O)O.Cn1ccnc1.F[B-](F)(F)F
InChIInChI=1S/C4H6N2.C3H8O3S.BF4/c1-6-3-2-5-4-6;1-2-3-7(4,5)6;2-1(3,4)5/h2-4H,1H3;2-3H2,1H3,(H,4,5,6);/q;;-1
InChIKeyHYGOVNOATDDUCH-UHFFFAOYSA-N
MW293.07 g/mol
LogP2.00
Rot. Bonds2

About 1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate

1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate (PubChem CID 174991488) has the molecular formula C7H14BF4N2O3S- and a molecular weight of 293.07 g/mol. Its IUPAC name is 1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate.

Molecular Properties

Compound Name1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate
PubChem CID174991488
Molecular FormulaC7H14BF4N2O3S-
Molecular Weight293.07 g/mol
Exact Mass293.08
IUPAC Name1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate
SMILESCCCS(=O)(=O)O.Cn1ccnc1.F[B-](F)(F)F
InChIInChI=1S/C4H6N2.C3H8O3S.BF4/c1-6-3-2-5-4-6;1-2-3-7(4,5)6;2-1(3,4)5/h2-4H,1H3;2-3H2,1H3,(H,4,5,6);/q;;-1
InChIKeyHYGOVNOATDDUCH-UHFFFAOYSA-N
XLogP2.00
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.07
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate?
The IUPAC name of 1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate (CID 174991488) is 1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate.
What is the SMILES notation for 1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate?
The canonical SMILES for 1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate is CCCS(=O)(=O)O.Cn1ccnc1.F[B-](F)(F)F.
What is the InChIKey of 1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate?
The InChIKey is HYGOVNOATDDUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C3H8O3S.BF4/c1-6-3-2-5-4-6;1-2-3-7(4,5)6;2-1(3,4)5/h2-4H,1H3;2-3H2,1H3,(H,4,5,6);/q;;-1.
What are the key properties of 1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate?
1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate has a molecular weight of 293.07 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate is sourced from PubChem (CID 174991488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).