methanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol

C7H14N2O4S — CID 118061520

IUPACmethanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol
SMILESCS(=O)(=O)[O-].C[NH+]1C=CN=C1CCO
InChIInChI=1S/C6H10N2O.CH4O3S/c1-8-4-3-7-6(8)2-5-9;1-5(2,3)4/h3-4,9H,2,5H2,1H3;1H3,(H,2,3,4)
InChIKeyOTLIMMXOCFJREY-UHFFFAOYSA-N
MW222.27 g/mol
LogP-2.07
Rot. Bonds2

About methanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol

methanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol (PubChem CID 118061520) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is methanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol.

Molecular Properties

Compound Namemethanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol
PubChem CID118061520
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Namemethanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol
SMILESCS(=O)(=O)[O-].C[NH+]1C=CN=C1CCO
InChIInChI=1S/C6H10N2O.CH4O3S/c1-8-4-3-7-6(8)2-5-9;1-5(2,3)4/h3-4,9H,2,5H2,1H3;1H3,(H,2,3,4)
InChIKeyOTLIMMXOCFJREY-UHFFFAOYSA-N
XLogP-2.07
TPSA94.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-2.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonate;3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-ol
CID 118061819

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol?
The IUPAC name of methanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol (CID 118061520) is methanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol.
What is the SMILES notation for methanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol?
The canonical SMILES for methanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol is CS(=O)(=O)[O-].C[NH+]1C=CN=C1CCO.
What is the InChIKey of methanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol?
The InChIKey is OTLIMMXOCFJREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.CH4O3S/c1-8-4-3-7-6(8)2-5-9;1-5(2,3)4/h3-4,9H,2,5H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol?
methanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol has a molecular weight of 222.27 g/mol, XLogP of -2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;2-(1-methyl-1H-imidazol-1-ium-2-yl)ethanol is sourced from PubChem (CID 118061520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).