butane-1-sulfonate;3-methyl-1H-imidazol-3-ium

C8H16N2O3S — CID 87223985

IUPACbutane-1-sulfonate;3-methyl-1H-imidazol-3-ium
SMILESCCCCS(=O)(=O)[O-].C[n+]1cc[nH]c1
InChIInChI=1S/C4H6N2.C4H10O3S/c1-6-3-2-5-4-6;1-2-3-4-8(5,6)7/h2-4H,1H3;2-4H2,1H3,(H,5,6,7)
InChIKeyKUZTXFBXSXHFRE-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.17
Rot. Bonds3

About butane-1-sulfonate;3-methyl-1H-imidazol-3-ium

butane-1-sulfonate;3-methyl-1H-imidazol-3-ium (PubChem CID 87223985) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is butane-1-sulfonate;3-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Namebutane-1-sulfonate;3-methyl-1H-imidazol-3-ium
PubChem CID87223985
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Namebutane-1-sulfonate;3-methyl-1H-imidazol-3-ium
SMILESCCCCS(=O)(=O)[O-].C[n+]1cc[nH]c1
InChIInChI=1S/C4H6N2.C4H10O3S/c1-6-3-2-5-4-6;1-2-3-4-8(5,6)7/h2-4H,1H3;2-4H2,1H3,(H,5,6,7)
InChIKeyKUZTXFBXSXHFRE-UHFFFAOYSA-N
XLogP0.17
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methanesulfonic acid--1H-imidazole (1/1)
CID 12911075
2-(1H-imidazol-1-yl)ethane-1-sulfonamide
CID 115644278
Trifluoromethanesulfonic acid--1-butyl-1H-imidazole (1/1)
CID 11391671
1-Methylimidazolium triflate
CID 21903738
Propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 87843225
N-ethylimidazole trifluoromethanesulfonate
CID 129714263
dimethyl-1H-imidazol-3-ium trifluoromethanesulfonate
CID 129773273
Methylimidazolium bis(pentafluoroethyl sulfonyl)imide
CID 129773882
1-Butylsulfonate-3-methylimidazolium trifluoromethane sulfonate
CID 129854436
Propyl imidazolium triflate
CID 129855527
3-Hexyl-1H-imidazol-3-ium trifluoromethanesulfonate
CID 154703982
3-Methylimidazolium hydrogen sulfate
CID 16664865

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonate;3-methyl-1H-imidazol-3-ium?
The IUPAC name of butane-1-sulfonate;3-methyl-1H-imidazol-3-ium (CID 87223985) is butane-1-sulfonate;3-methyl-1H-imidazol-3-ium.
What is the SMILES notation for butane-1-sulfonate;3-methyl-1H-imidazol-3-ium?
The canonical SMILES for butane-1-sulfonate;3-methyl-1H-imidazol-3-ium is CCCCS(=O)(=O)[O-].C[n+]1cc[nH]c1.
What is the InChIKey of butane-1-sulfonate;3-methyl-1H-imidazol-3-ium?
The InChIKey is KUZTXFBXSXHFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C4H10O3S/c1-6-3-2-5-4-6;1-2-3-4-8(5,6)7/h2-4H,1H3;2-4H2,1H3,(H,5,6,7).
What are the key properties of butane-1-sulfonate;3-methyl-1H-imidazol-3-ium?
butane-1-sulfonate;3-methyl-1H-imidazol-3-ium has a molecular weight of 220.29 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;3-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 87223985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).