1-but-3-enylimidazole-4-sulfonyl chloride

C7H9ClN2O2S — CID 82913789

IUPAC1-but-3-enylimidazole-4-sulfonyl chloride
SMILESC=CCCn1cnc(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H9ClN2O2S/c1-2-3-4-10-5-7(9-6-10)13(8,11)12/h2,5-6H,1,3-4H2
InChIKeyMGWNLCYAPVBLIR-UHFFFAOYSA-N
MW220.68 g/mol
LogP1.39
Rot. Bonds4

About 1-but-3-enylimidazole-4-sulfonyl chloride

1-but-3-enylimidazole-4-sulfonyl chloride (PubChem CID 82913789) has the molecular formula C7H9ClN2O2S and a molecular weight of 220.68 g/mol. Its IUPAC name is 1-but-3-enylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-but-3-enylimidazole-4-sulfonyl chloride
PubChem CID82913789
Molecular FormulaC7H9ClN2O2S
Molecular Weight220.68 g/mol
Exact Mass220.01
IUPAC Name1-but-3-enylimidazole-4-sulfonyl chloride
SMILESC=CCCn1cnc(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H9ClN2O2S/c1-2-3-4-10-5-7(9-6-10)13(8,11)12/h2,5-6H,1,3-4H2
InChIKeyMGWNLCYAPVBLIR-UHFFFAOYSA-N
XLogP1.39
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-but-3-enylimidazole-4-sulfonyl chloride (CID 82913789) is 1-but-3-enylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-but-3-enylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-but-3-enylimidazole-4-sulfonyl chloride is C=CCCn1cnc(S(=O)(=O)Cl)c1.
What is the InChIKey of 1-but-3-enylimidazole-4-sulfonyl chloride?
The InChIKey is MGWNLCYAPVBLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2S/c1-2-3-4-10-5-7(9-6-10)13(8,11)12/h2,5-6H,1,3-4H2.
What are the key properties of 1-but-3-enylimidazole-4-sulfonyl chloride?
1-but-3-enylimidazole-4-sulfonyl chloride has a molecular weight of 220.68 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 82913789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).