2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid

C7H12N2O3S — CID 54147363

IUPAC2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid
SMILESCc1cn(CCS(=O)(=O)O)c(C)n1
InChIInChI=1S/C7H12N2O3S/c1-6-5-9(7(2)8-6)3-4-13(10,11)12/h5H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyOFIIOKJKMFDDJK-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.39
Rot. Bonds3

About 2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid

2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid (PubChem CID 54147363) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid
PubChem CID54147363
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid
SMILESCc1cn(CCS(=O)(=O)O)c(C)n1
InChIInChI=1S/C7H12N2O3S/c1-6-5-9(7(2)8-6)3-4-13(10,11)12/h5H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyOFIIOKJKMFDDJK-UHFFFAOYSA-N
XLogP0.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid?
The IUPAC name of 2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid (CID 54147363) is 2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid?
The canonical SMILES for 2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid is Cc1cn(CCS(=O)(=O)O)c(C)n1.
What is the InChIKey of 2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid?
The InChIKey is OFIIOKJKMFDDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-6-5-9(7(2)8-6)3-4-13(10,11)12/h5H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid?
2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid has a molecular weight of 204.25 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylimidazol-1-yl)ethanesulfonic acid is sourced from PubChem (CID 54147363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).