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

C8H16N2O4S — CID 118061819

IUPACmethanesulfonate;3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-ol
SMILESCS(=O)(=O)[O-].C[NH+]1C=CN=C1CCCO
InChIInChI=1S/C7H12N2O.CH4O3S/c1-9-5-4-8-7(9)3-2-6-10;1-5(2,3)4/h4-5,10H,2-3,6H2,1H3;1H3,(H,2,3,4)
InChIKeyVKRZKQBVKPMFGV-UHFFFAOYSA-N
MW236.29 g/mol
LogP-1.68
Rot. Bonds3

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

methanesulfonate;3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-ol (PubChem CID 118061819) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is methanesulfonate;3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-ol.

Molecular Properties

Compound Namemethanesulfonate;3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-ol
PubChem CID118061819
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Namemethanesulfonate;3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-ol
SMILESCS(=O)(=O)[O-].C[NH+]1C=CN=C1CCCO
InChIInChI=1S/C7H12N2O.CH4O3S/c1-9-5-4-8-7(9)3-2-6-10;1-5(2,3)4/h4-5,10H,2-3,6H2,1H3;1H3,(H,2,3,4)
InChIKeyVKRZKQBVKPMFGV-UHFFFAOYSA-N
XLogP-1.68
TPSA94.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-1.68
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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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-ol?
The IUPAC name of methanesulfonate;3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-ol (CID 118061819) is methanesulfonate;3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-ol.
What is the SMILES notation for methanesulfonate;3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-ol?
The canonical SMILES for methanesulfonate;3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-ol is CS(=O)(=O)[O-].C[NH+]1C=CN=C1CCCO.
What is the InChIKey of methanesulfonate;3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-ol?
The InChIKey is VKRZKQBVKPMFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.CH4O3S/c1-9-5-4-8-7(9)3-2-6-10;1-5(2,3)4/h4-5,10H,2-3,6H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-ol?
methanesulfonate;3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-ol has a molecular weight of 236.29 g/mol, XLogP of -1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-ol is sourced from PubChem (CID 118061819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).