2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid

C10H16N2O4S — CID 175435591

IUPAC2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid
SMILESC=CC(C)(OCc1nccn1CC)S(=O)(=O)O
InChIInChI=1S/C10H16N2O4S/c1-4-10(3,17(13,14)15)16-8-9-11-6-7-12(9)5-2/h4,6-7H,1,5,8H2,2-3H3,(H,13,14,15)
InChIKeyZDXZZANSXSXQCP-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.21
Rot. Bonds6

About 2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid

2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid (PubChem CID 175435591) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid.

Molecular Properties

Compound Name2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid
PubChem CID175435591
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid
SMILESC=CC(C)(OCc1nccn1CC)S(=O)(=O)O
InChIInChI=1S/C10H16N2O4S/c1-4-10(3,17(13,14)15)16-8-9-11-6-7-12(9)5-2/h4,6-7H,1,5,8H2,2-3H3,(H,13,14,15)
InChIKeyZDXZZANSXSXQCP-UHFFFAOYSA-N
XLogP1.21
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid
CID 173328420
3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one
CID 116710314
3-[(1-ethylimidazol-2-yl)methoxymethyl]pentan-3-amine
CID 106938283
4-[(1-ethylimidazol-2-yl)methoxy]benzenesulfonamide
CID 78990443
1-(4-tert-butylcyclohexyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79744289
1-ethylimidazole-2-sulfonic acid
CID 23092882
1-ethyl-2-methylimidazole;sulfuric acid
CID 174953824
2,5-dichloro-4-[(1-ethylimidazol-2-yl)methoxy]benzenesulfonyl chloride
CID 82913218
1-(1-ethylimidazol-2-yl)prop-2-en-1-one
CID 103453576
2-ethenylsulfonyl-1-ethylimidazole
CID 62136967
2,5-dichloro-4-[(1-ethylimidazol-2-yl)methoxy]benzenesulfonamide
CID 82912915
1-[4-[(1-ethylimidazol-2-yl)methoxy]phenyl]propan-1-one
CID 62406936

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid?
The IUPAC name of 2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid (CID 175435591) is 2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid.
What is the SMILES notation for 2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid?
The canonical SMILES for 2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid is C=CC(C)(OCc1nccn1CC)S(=O)(=O)O.
What is the InChIKey of 2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid?
The InChIKey is ZDXZZANSXSXQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-4-10(3,17(13,14)15)16-8-9-11-6-7-12(9)5-2/h4,6-7H,1,5,8H2,2-3H3,(H,13,14,15).
What are the key properties of 2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid?
2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid has a molecular weight of 260.31 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylimidazol-2-yl)methoxy]but-3-ene-2-sulfonic acid is sourced from PubChem (CID 175435591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).