3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium

C11H20N2O3S — CID 88537362

IUPAC3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium
SMILESCC(C)=CCS(=O)(=O)[O-].Cc1n(C)cc[n+]1C
InChIInChI=1S/C6H11N2.C5H10O3S/c1-6-7(2)4-5-8(6)3;1-5(2)3-4-9(6,7)8/h4-5H,1-3H3;3H,4H2,1-2H3,(H,6,7,8)/q+1;/p-1
InChIKeyUQOBHJMLMSWKMG-UHFFFAOYSA-M
MW260.36 g/mol
LogP0.66
Rot. Bonds2

About 3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium

3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium (PubChem CID 88537362) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium.

Molecular Properties

Compound Name3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium
PubChem CID88537362
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium
SMILESCC(C)=CCS(=O)(=O)[O-].Cc1n(C)cc[n+]1C
InChIInChI=1S/C6H11N2.C5H10O3S/c1-6-7(2)4-5-8(6)3;1-5(2)3-4-9(6,7)8/h4-5H,1-3H3;3H,4H2,1-2H3,(H,6,7,8)/q+1;/p-1
InChIKeyUQOBHJMLMSWKMG-UHFFFAOYSA-M
XLogP0.66
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium?
The IUPAC name of 3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium (CID 88537362) is 3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium.
What is the SMILES notation for 3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium?
The canonical SMILES for 3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium is CC(C)=CCS(=O)(=O)[O-].Cc1n(C)cc[n+]1C.
What is the InChIKey of 3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium?
The InChIKey is UQOBHJMLMSWKMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C5H10O3S/c1-6-7(2)4-5-8(6)3;1-5(2)3-4-9(6,7)8/h4-5H,1-3H3;3H,4H2,1-2H3,(H,6,7,8)/q+1;/p-1.
What are the key properties of 3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium?
3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium has a molecular weight of 260.36 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium is sourced from PubChem (CID 88537362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).