4-ethenylbenzenesulfonic acid;1-ethylimidazole

C13H16N2O3S — CID 71420556

IUPAC4-ethenylbenzenesulfonic acid;1-ethylimidazole
SMILESC=Cc1ccc(S(=O)(=O)O)cc1.CCn1ccnc1
InChIInChI=1S/C8H8O3S.C5H8N2/c1-2-7-3-5-8(6-4-7)12(9,10)11;1-2-7-4-3-6-5-7/h2-6H,1H2,(H,9,10,11);3-5H,2H2,1H3
InChIKeyIEAXYARQLWUODY-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.48
Rot. Bonds3

About 4-ethenylbenzenesulfonic acid;1-ethylimidazole

4-ethenylbenzenesulfonic acid;1-ethylimidazole (PubChem CID 71420556) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-ethenylbenzenesulfonic acid;1-ethylimidazole.

Molecular Properties

Compound Name4-ethenylbenzenesulfonic acid;1-ethylimidazole
PubChem CID71420556
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-ethenylbenzenesulfonic acid;1-ethylimidazole
SMILESC=Cc1ccc(S(=O)(=O)O)cc1.CCn1ccnc1
InChIInChI=1S/C8H8O3S.C5H8N2/c1-2-7-3-5-8(6-4-7)12(9,10)11;1-2-7-4-3-6-5-7/h2-6H,1H2,(H,9,10,11);3-5H,2H2,1H3
InChIKeyIEAXYARQLWUODY-UHFFFAOYSA-N
XLogP2.48
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.48
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

CID 75219
CID 75219
CID 588101
CID 588101
CID 521274
CID 521274
CID 645505
CID 645505
CID 10636633
CID 10636633
CID 99556
CID 99556
CID 794420
CID 794420
CID 4784720
CID 4784720
CID 6603520
CID 6603520
CID 127048841
CID 127048841
CID 127049828
CID 127049828
CID 127052903
CID 127052903

Frequently Asked Questions

What is the IUPAC name of 4-ethenylbenzenesulfonic acid;1-ethylimidazole?
The IUPAC name of 4-ethenylbenzenesulfonic acid;1-ethylimidazole (CID 71420556) is 4-ethenylbenzenesulfonic acid;1-ethylimidazole.
What is the SMILES notation for 4-ethenylbenzenesulfonic acid;1-ethylimidazole?
The canonical SMILES for 4-ethenylbenzenesulfonic acid;1-ethylimidazole is C=Cc1ccc(S(=O)(=O)O)cc1.CCn1ccnc1.
What is the InChIKey of 4-ethenylbenzenesulfonic acid;1-ethylimidazole?
The InChIKey is IEAXYARQLWUODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S.C5H8N2/c1-2-7-3-5-8(6-4-7)12(9,10)11;1-2-7-4-3-6-5-7/h2-6H,1H2,(H,9,10,11);3-5H,2H2,1H3.
What are the key properties of 4-ethenylbenzenesulfonic acid;1-ethylimidazole?
4-ethenylbenzenesulfonic acid;1-ethylimidazole has a molecular weight of 280.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylbenzenesulfonic acid;1-ethylimidazole is sourced from PubChem (CID 71420556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).