1-ethylimidazole-2-sulfonic acid

C5H8N2O3S — CID 23092882

IUPAC1-ethylimidazole-2-sulfonic acid
SMILESCCn1ccnc1S(=O)(=O)O
InChIInChI=1S/C5H8N2O3S/c1-2-7-4-3-6-5(7)11(8,9)10/h3-4H,2H2,1H3,(H,8,9,10)
InChIKeySNXBHNXMJCBOMB-UHFFFAOYSA-N
MW176.20 g/mol
LogP0.15
Rot. Bonds2

About 1-ethylimidazole-2-sulfonic acid

1-ethylimidazole-2-sulfonic acid (PubChem CID 23092882) has the molecular formula C5H8N2O3S and a molecular weight of 176.20 g/mol. Its IUPAC name is 1-ethylimidazole-2-sulfonic acid.

Molecular Properties

Compound Name1-ethylimidazole-2-sulfonic acid
PubChem CID23092882
Molecular FormulaC5H8N2O3S
Molecular Weight176.20 g/mol
Exact Mass176.03
IUPAC Name1-ethylimidazole-2-sulfonic acid
SMILESCCn1ccnc1S(=O)(=O)O
InChIInChI=1S/C5H8N2O3S/c1-2-7-4-3-6-5(7)11(8,9)10/h3-4H,2H2,1H3,(H,8,9,10)
InChIKeySNXBHNXMJCBOMB-UHFFFAOYSA-N
XLogP0.15
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 50.15
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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Related Compounds

2-ethenylsulfonyl-1-ethylimidazole
CID 62136967
1-ethyl-2-methylimidazole;sulfuric acid
CID 174953824
1-methylimidazole-2-sulfonic acid;hydrochloride
CID 174969416
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid
CID 164578125
1-ethyl-3-methylpyrazin-2-one
CID 90291055
1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid
CID 175780532
2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid
CID 173328420
4-[(1-ethylimidazol-2-yl)sulfonylmethyl]-1-methyl-5-(trifluoromethyl)pyrazole
CID 167853350
ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate
CID 151215685
3-(1-ethylimidazol-2-yl)-2,3-dihydroxypropanamide
CID 171869595
alumane;1-ethyl-2-methylimidazole;dihydrochloride
CID 173131459
2-(1-ethylimidazol-2-yl)-2-oxoacetic acid
CID 66669024

Frequently Asked Questions

What is the IUPAC name of 1-ethylimidazole-2-sulfonic acid?
The IUPAC name of 1-ethylimidazole-2-sulfonic acid (CID 23092882) is 1-ethylimidazole-2-sulfonic acid.
What is the SMILES notation for 1-ethylimidazole-2-sulfonic acid?
The canonical SMILES for 1-ethylimidazole-2-sulfonic acid is CCn1ccnc1S(=O)(=O)O.
What is the InChIKey of 1-ethylimidazole-2-sulfonic acid?
The InChIKey is SNXBHNXMJCBOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O3S/c1-2-7-4-3-6-5(7)11(8,9)10/h3-4H,2H2,1H3,(H,8,9,10).
What are the key properties of 1-ethylimidazole-2-sulfonic acid?
1-ethylimidazole-2-sulfonic acid has a molecular weight of 176.20 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylimidazole-2-sulfonic acid is sourced from PubChem (CID 23092882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).