[1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate

C12H18N2O3S — CID 87783533

IUPAC[1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate
SMILESC=CCN1C=CN(CC=C)C1OS(=O)(=O)CC=C
InChIInChI=1S/C12H18N2O3S/c1-4-7-13-9-10-14(8-5-2)12(13)17-18(15,16)11-6-3/h4-6,9-10,12H,1-3,7-8,11H2
InChIKeyZBCLEDIRBYCPOA-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.26
Rot. Bonds8

About [1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate

[1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate (PubChem CID 87783533) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is [1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name[1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate
PubChem CID87783533
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name[1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate
SMILESC=CCN1C=CN(CC=C)C1OS(=O)(=O)CC=C
InChIInChI=1S/C12H18N2O3S/c1-4-7-13-9-10-14(8-5-2)12(13)17-18(15,16)11-6-3/h4-6,9-10,12H,1-3,7-8,11H2
InChIKeyZBCLEDIRBYCPOA-UHFFFAOYSA-N
XLogP1.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl prop-2-ene-1-sulfonate
CID 174799667
prop-2-enylsulfonyl prop-2-ene-1-sulfonate
CID 18671222
CID 174758420
CID 174758420
CID 175034195
CID 175034195
2-[1,3-bis(prop-2-enyl)-2H-imidazol-2-yl]acetaldehyde
CID 173132179
CID 173312842
CID 173312842
1-methyl-2,3-bis(prop-2-enyl)-2H-imidazole
CID 174535033
(4-tert-butylphenyl) prop-2-ene-1-sulfonate
CID 87754864
nitro prop-2-ene-1-sulfonate
CID 174788650
1,2-dimethyl-3-prop-2-enyl-2H-imidazole;hexafluoroantimony(1-)
CID 175588824
acetic acid;2-butyl-1,3-bis(prop-2-enyl)-2H-imidazole
CID 175561593
(1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate
CID 123485241

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate?
The IUPAC name of [1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate (CID 87783533) is [1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate.
What is the SMILES notation for [1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate?
The canonical SMILES for [1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate is C=CCN1C=CN(CC=C)C1OS(=O)(=O)CC=C.
What is the InChIKey of [1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate?
The InChIKey is ZBCLEDIRBYCPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-7-13-9-10-14(8-5-2)12(13)17-18(15,16)11-6-3/h4-6,9-10,12H,1-3,7-8,11H2.
What are the key properties of [1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate?
[1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate has a molecular weight of 270.35 g/mol, XLogP of 1.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(prop-2-enyl)-2H-imidazol-2-yl] prop-2-ene-1-sulfonate is sourced from PubChem (CID 87783533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).