4-ethenylbenzenesulfonate;1H-imidazol-3-ium

C11H12N2O3S — CID 139980347

IUPAC4-ethenylbenzenesulfonate;1H-imidazol-3-ium
SMILESC=Cc1ccc(S(=O)(=O)[O-])cc1.c1c[nH+]c[nH]1
InChIInChI=1S/C8H8O3S.C3H4N2/c1-2-7-3-5-8(6-4-7)12(9,10)11;1-2-5-3-4-1/h2-6H,1H2,(H,9,10,11);1-3H,(H,4,5)
InChIKeyVRDRVKOLHQEGHU-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.06
Rot. Bonds2

About 4-ethenylbenzenesulfonate;1H-imidazol-3-ium

4-ethenylbenzenesulfonate;1H-imidazol-3-ium (PubChem CID 139980347) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is 4-ethenylbenzenesulfonate;1H-imidazol-3-ium.

Molecular Properties

Compound Name4-ethenylbenzenesulfonate;1H-imidazol-3-ium
PubChem CID139980347
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name4-ethenylbenzenesulfonate;1H-imidazol-3-ium
SMILESC=Cc1ccc(S(=O)(=O)[O-])cc1.c1c[nH+]c[nH]1
InChIInChI=1S/C8H8O3S.C3H4N2/c1-2-7-3-5-8(6-4-7)12(9,10)11;1-2-5-3-4-1/h2-6H,1H2,(H,9,10,11);1-3H,(H,4,5)
InChIKeyVRDRVKOLHQEGHU-UHFFFAOYSA-N
XLogP1.06
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-ethenylbenzenesulfonate;1H-imidazol-3-ium?
The IUPAC name of 4-ethenylbenzenesulfonate;1H-imidazol-3-ium (CID 139980347) is 4-ethenylbenzenesulfonate;1H-imidazol-3-ium.
What is the SMILES notation for 4-ethenylbenzenesulfonate;1H-imidazol-3-ium?
The canonical SMILES for 4-ethenylbenzenesulfonate;1H-imidazol-3-ium is C=Cc1ccc(S(=O)(=O)[O-])cc1.c1c[nH+]c[nH]1.
What is the InChIKey of 4-ethenylbenzenesulfonate;1H-imidazol-3-ium?
The InChIKey is VRDRVKOLHQEGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S.C3H4N2/c1-2-7-3-5-8(6-4-7)12(9,10)11;1-2-5-3-4-1/h2-6H,1H2,(H,9,10,11);1-3H,(H,4,5).
What are the key properties of 4-ethenylbenzenesulfonate;1H-imidazol-3-ium?
4-ethenylbenzenesulfonate;1H-imidazol-3-ium has a molecular weight of 252.30 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylbenzenesulfonate;1H-imidazol-3-ium is sourced from PubChem (CID 139980347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).