2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride

C9H13ClN2O2S — CID 82911278

IUPAC2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride
SMILESC=CCn1cc(S(=O)(=O)Cl)nc1C(C)C
InChIInChI=1S/C9H13ClN2O2S/c1-4-5-12-6-8(15(10,13)14)11-9(12)7(2)3/h4,6-7H,1,5H2,2-3H3
InChIKeyUMFCUQQSBYFJCT-UHFFFAOYSA-N
MW248.73 g/mol
LogP2.12
Rot. Bonds4

About 2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride

2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride (PubChem CID 82911278) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is 2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride
PubChem CID82911278
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride
SMILESC=CCn1cc(S(=O)(=O)Cl)nc1C(C)C
InChIInChI=1S/C9H13ClN2O2S/c1-4-5-12-6-8(15(10,13)14)11-9(12)7(2)3/h4,6-7H,1,5H2,2-3H3
InChIKeyUMFCUQQSBYFJCT-UHFFFAOYSA-N
XLogP2.12
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 52.12
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 2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride?
The IUPAC name of 2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride (CID 82911278) is 2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride?
The canonical SMILES for 2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride is C=CCn1cc(S(=O)(=O)Cl)nc1C(C)C.
What is the InChIKey of 2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride?
The InChIKey is UMFCUQQSBYFJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-4-5-12-6-8(15(10,13)14)11-9(12)7(2)3/h4,6-7H,1,5H2,2-3H3.
What are the key properties of 2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride?
2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride has a molecular weight of 248.73 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 82911278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).