1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid

C8H14N2O3S — CID 173379549

IUPAC1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid
SMILESC=C(C)CS(=O)(=O)O.Cn1ccnc1
InChIInChI=1S/C4H6N2.C4H8O3S/c1-6-3-2-5-4-6;1-4(2)3-8(5,6)7/h2-4H,1H3;1,3H2,2H3,(H,5,6,7)
InChIKeyKGDACLKUXRFGRH-UHFFFAOYSA-N
MW218.28 g/mol
LogP0.87
Rot. Bonds2

About 1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid

1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid (PubChem CID 173379549) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid
PubChem CID173379549
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid
SMILESC=C(C)CS(=O)(=O)O.Cn1ccnc1
InChIInChI=1S/C4H6N2.C4H8O3S/c1-6-3-2-5-4-6;1-4(2)3-8(5,6)7/h2-4H,1H3;1,3H2,2H3,(H,5,6,7)
InChIKeyKGDACLKUXRFGRH-UHFFFAOYSA-N
XLogP0.87
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-ene-1-sulfonic acid;yttrium
CID 20670845
2-methylprop-2-ene-1-sulfonic acid;pyridine
CID 87942262
butane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride
CID 175343475
1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane
CID 174974522
1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate
CID 174991488
ethene;1-methylimidazole
CID 70468306
butan-2-one;1-methylimidazole
CID 161297940
bis(1-methylimidazole);bis(trifluoromethanesulfonimidic acid)
CID 171932409
bis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid
CID 175343439
calcium;hydride;2-methylprop-2-ene-1-sulfonic acid
CID 174879873
magnesium;hydride;2-methylprop-2-ene-1-sulfonic acid
CID 174879880
aluminum;bis(1-methylimidazole);trichloride
CID 22075407

Frequently Asked Questions

What is the IUPAC name of 1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid?
The IUPAC name of 1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid (CID 173379549) is 1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid.
What is the SMILES notation for 1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid?
The canonical SMILES for 1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid is C=C(C)CS(=O)(=O)O.Cn1ccnc1.
What is the InChIKey of 1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid?
The InChIKey is KGDACLKUXRFGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C4H8O3S/c1-6-3-2-5-4-6;1-4(2)3-8(5,6)7/h2-4H,1H3;1,3H2,2H3,(H,5,6,7).
What are the key properties of 1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid?
1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid has a molecular weight of 218.28 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid is sourced from PubChem (CID 173379549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).