iodo 1-methylimidazole-4-sulfonate

C4H5IN2O3S — CID 143700860

IUPACiodo 1-methylimidazole-4-sulfonate
SMILESCn1cnc(S(=O)(=O)OI)c1
InChIInChI=1S/C4H5IN2O3S/c1-7-2-4(6-3-7)11(8,9)10-5/h2-3H,1H3
InChIKeyODPZVPJWXPIFAS-UHFFFAOYSA-N
MW288.07 g/mol
LogP0.48
Rot. Bonds2

About iodo 1-methylimidazole-4-sulfonate

iodo 1-methylimidazole-4-sulfonate (PubChem CID 143700860) has the molecular formula C4H5IN2O3S and a molecular weight of 288.07 g/mol. Its IUPAC name is iodo 1-methylimidazole-4-sulfonate.

Molecular Properties

Compound Nameiodo 1-methylimidazole-4-sulfonate
PubChem CID143700860
Molecular FormulaC4H5IN2O3S
Molecular Weight288.07 g/mol
Exact Mass287.91
IUPAC Nameiodo 1-methylimidazole-4-sulfonate
SMILESCn1cnc(S(=O)(=O)OI)c1
InChIInChI=1S/C4H5IN2O3S/c1-7-2-4(6-3-7)11(8,9)10-5/h2-3H,1H3
InChIKeyODPZVPJWXPIFAS-UHFFFAOYSA-N
XLogP0.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.07
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo 1-methylimidazole-4-sulfonate?
The IUPAC name of iodo 1-methylimidazole-4-sulfonate (CID 143700860) is iodo 1-methylimidazole-4-sulfonate.
What is the SMILES notation for iodo 1-methylimidazole-4-sulfonate?
The canonical SMILES for iodo 1-methylimidazole-4-sulfonate is Cn1cnc(S(=O)(=O)OI)c1.
What is the InChIKey of iodo 1-methylimidazole-4-sulfonate?
The InChIKey is ODPZVPJWXPIFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5IN2O3S/c1-7-2-4(6-3-7)11(8,9)10-5/h2-3H,1H3.
What are the key properties of iodo 1-methylimidazole-4-sulfonate?
iodo 1-methylimidazole-4-sulfonate has a molecular weight of 288.07 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 1-methylimidazole-4-sulfonate is sourced from PubChem (CID 143700860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).