3-methylimidazole-4-sulfonyl chloride

C4H5ClN2O2S — CID 2736888

IUPAC3-methylimidazole-4-sulfonyl chloride
SMILESCn1cncc1S(=O)(=O)Cl
InChIInChI=1S/C4H5ClN2O2S/c1-7-3-6-2-4(7)10(5,8)9/h2-3H,1H3
InChIKeyIUCGUPGXVCRGRV-UHFFFAOYSA-N
MW180.62 g/mol
LogP0.35
Rot. Bonds1

About 3-methylimidazole-4-sulfonyl chloride

3-methylimidazole-4-sulfonyl chloride (PubChem CID 2736888) has the molecular formula C4H5ClN2O2S and a molecular weight of 180.62 g/mol. Its IUPAC name is 3-methylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-methylimidazole-4-sulfonyl chloride
PubChem CID2736888
Molecular FormulaC4H5ClN2O2S
Molecular Weight180.62 g/mol
Exact Mass179.98
IUPAC Name3-methylimidazole-4-sulfonyl chloride
SMILESCn1cncc1S(=O)(=O)Cl
InChIInChI=1S/C4H5ClN2O2S/c1-7-3-6-2-4(7)10(5,8)9/h2-3H,1H3
InChIKeyIUCGUPGXVCRGRV-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 3-methylimidazole-4-sulfonyl chloride?
The IUPAC name of 3-methylimidazole-4-sulfonyl chloride (CID 2736888) is 3-methylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 3-methylimidazole-4-sulfonyl chloride?
The canonical SMILES for 3-methylimidazole-4-sulfonyl chloride is Cn1cncc1S(=O)(=O)Cl.
What is the InChIKey of 3-methylimidazole-4-sulfonyl chloride?
The InChIKey is IUCGUPGXVCRGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2O2S/c1-7-3-6-2-4(7)10(5,8)9/h2-3H,1H3.
What are the key properties of 3-methylimidazole-4-sulfonyl chloride?
3-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 3-methylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 2736888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).