methanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol

C7H14N2O4S — CID 87455817

IUPACmethanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol
SMILESCS(=O)(=O)[O-].C[n+]1ccn(CCO)c1
InChIInChI=1S/C6H11N2O.CH4O3S/c1-7-2-3-8(6-7)4-5-9;1-5(2,3)4/h2-3,6,9H,4-5H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDKNNPVHKMLNPFY-UHFFFAOYSA-M
MW222.27 g/mol
LogP-1.53
Rot. Bonds2

About methanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol

methanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol (PubChem CID 87455817) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is methanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol.

Molecular Properties

Compound Namemethanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol
PubChem CID87455817
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Namemethanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol
SMILESCS(=O)(=O)[O-].C[n+]1ccn(CCO)c1
InChIInChI=1S/C6H11N2O.CH4O3S/c1-7-2-3-8(6-7)4-5-9;1-5(2,3)4/h2-3,6,9H,4-5H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDKNNPVHKMLNPFY-UHFFFAOYSA-M
XLogP-1.53
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol?
The IUPAC name of methanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol (CID 87455817) is methanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol.
What is the SMILES notation for methanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol?
The canonical SMILES for methanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol is CS(=O)(=O)[O-].C[n+]1ccn(CCO)c1.
What is the InChIKey of methanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol?
The InChIKey is DKNNPVHKMLNPFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2O.CH4O3S/c1-7-2-3-8(6-7)4-5-9;1-5(2,3)4/h2-3,6,9H,4-5H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol?
methanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol has a molecular weight of 222.27 g/mol, XLogP of -1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;2-(3-methylimidazol-3-ium-1-yl)ethanol is sourced from PubChem (CID 87455817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).