1-methylimidazole-4-sulfonyl chloride

C4H5ClN2O2S — CID 2736887

IUPAC1-methylimidazole-4-sulfonyl chloride
SMILESCn1cnc(S(=O)(=O)Cl)c1
InChIInChI=1S/C4H5ClN2O2S/c1-7-2-4(6-3-7)10(5,8)9/h2-3H,1H3
InChIKeyKXUGUWTUFUWYRS-UHFFFAOYSA-N
MW180.62 g/mol
LogP0.35
Rot. Bonds1

About 1-methylimidazole-4-sulfonyl chloride

1-methylimidazole-4-sulfonyl chloride (PubChem CID 2736887) has the molecular formula C4H5ClN2O2S and a molecular weight of 180.62 g/mol. Its IUPAC name is 1-methylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-methylimidazole-4-sulfonyl chloride
PubChem CID2736887
Molecular FormulaC4H5ClN2O2S
Molecular Weight180.62 g/mol
Exact Mass179.98
IUPAC Name1-methylimidazole-4-sulfonyl chloride
SMILESCn1cnc(S(=O)(=O)Cl)c1
InChIInChI=1S/C4H5ClN2O2S/c1-7-2-4(6-3-7)10(5,8)9/h2-3H,1H3
InChIKeyKXUGUWTUFUWYRS-UHFFFAOYSA-N
XLogP0.35
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.62
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-methylimidazole-4-sulfonyl chloride (CID 2736887) is 1-methylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-methylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-methylimidazole-4-sulfonyl chloride is Cn1cnc(S(=O)(=O)Cl)c1.
What is the InChIKey of 1-methylimidazole-4-sulfonyl chloride?
The InChIKey is KXUGUWTUFUWYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2O2S/c1-7-2-4(6-3-7)10(5,8)9/h2-3H,1H3.
What are the key properties of 1-methylimidazole-4-sulfonyl chloride?
1-methylimidazole-4-sulfonyl chloride has a molecular weight of 180.62 g/mol, XLogP of 0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 2736887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).