5-chloro-1-methylimidazole-4-sulfonic acid

C4H5ClN2O3S — CID 3078100

IUPAC5-chloro-1-methylimidazole-4-sulfonic acid
SMILESCn1cnc(S(=O)(=O)O)c1Cl
InChIInChI=1S/C4H5ClN2O3S/c1-7-2-6-4(3(7)5)11(8,9)10/h2H,1H3,(H,8,9,10)
InChIKeyYFVBEQHJXZCQSN-UHFFFAOYSA-N
MW196.61 g/mol
LogP0.32
Rot. Bonds1

About 5-chloro-1-methylimidazole-4-sulfonic acid

5-chloro-1-methylimidazole-4-sulfonic acid (PubChem CID 3078100) has the molecular formula C4H5ClN2O3S and a molecular weight of 196.61 g/mol. Its IUPAC name is 5-chloro-1-methylimidazole-4-sulfonic acid.

Molecular Properties

Compound Name5-chloro-1-methylimidazole-4-sulfonic acid
PubChem CID3078100
Molecular FormulaC4H5ClN2O3S
Molecular Weight196.61 g/mol
Exact Mass195.97
IUPAC Name5-chloro-1-methylimidazole-4-sulfonic acid
SMILESCn1cnc(S(=O)(=O)O)c1Cl
InChIInChI=1S/C4H5ClN2O3S/c1-7-2-6-4(3(7)5)11(8,9)10/h2H,1H3,(H,8,9,10)
InChIKeyYFVBEQHJXZCQSN-UHFFFAOYSA-N
XLogP0.32
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.61
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methylimidazole-4-sulfonic acid?
The IUPAC name of 5-chloro-1-methylimidazole-4-sulfonic acid (CID 3078100) is 5-chloro-1-methylimidazole-4-sulfonic acid.
What is the SMILES notation for 5-chloro-1-methylimidazole-4-sulfonic acid?
The canonical SMILES for 5-chloro-1-methylimidazole-4-sulfonic acid is Cn1cnc(S(=O)(=O)O)c1Cl.
What is the InChIKey of 5-chloro-1-methylimidazole-4-sulfonic acid?
The InChIKey is YFVBEQHJXZCQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2O3S/c1-7-2-6-4(3(7)5)11(8,9)10/h2H,1H3,(H,8,9,10).
What are the key properties of 5-chloro-1-methylimidazole-4-sulfonic acid?
5-chloro-1-methylimidazole-4-sulfonic acid has a molecular weight of 196.61 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methylimidazole-4-sulfonic acid is sourced from PubChem (CID 3078100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).