1-methylimidazole-2-sulfonic acid;hydrochloride

C4H7ClN2O3S — CID 174969416

IUPAC1-methylimidazole-2-sulfonic acid;hydrochloride
SMILESCl.Cn1ccnc1S(=O)(=O)O
InChIInChI=1S/C4H6N2O3S.ClH/c1-6-3-2-5-4(6)10(7,8)9;/h2-3H,1H3,(H,7,8,9);1H
InChIKeyDSFYCZXPSQGUOW-UHFFFAOYSA-N
MW198.63 g/mol
LogP0.09
Rot. Bonds1

About 1-methylimidazole-2-sulfonic acid;hydrochloride

1-methylimidazole-2-sulfonic acid;hydrochloride (PubChem CID 174969416) has the molecular formula C4H7ClN2O3S and a molecular weight of 198.63 g/mol. Its IUPAC name is 1-methylimidazole-2-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name1-methylimidazole-2-sulfonic acid;hydrochloride
PubChem CID174969416
Molecular FormulaC4H7ClN2O3S
Molecular Weight198.63 g/mol
Exact Mass197.99
IUPAC Name1-methylimidazole-2-sulfonic acid;hydrochloride
SMILESCl.Cn1ccnc1S(=O)(=O)O
InChIInChI=1S/C4H6N2O3S.ClH/c1-6-3-2-5-4(6)10(7,8)9;/h2-3H,1H3,(H,7,8,9);1H
InChIKeyDSFYCZXPSQGUOW-UHFFFAOYSA-N
XLogP0.09
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.63
LogP ≤ 50.09
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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Related Compounds

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2-(1-methylimidazol-2-yl)ethanol;sulfuric acid
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Frequently Asked Questions

What is the IUPAC name of 1-methylimidazole-2-sulfonic acid;hydrochloride?
The IUPAC name of 1-methylimidazole-2-sulfonic acid;hydrochloride (CID 174969416) is 1-methylimidazole-2-sulfonic acid;hydrochloride.
What is the SMILES notation for 1-methylimidazole-2-sulfonic acid;hydrochloride?
The canonical SMILES for 1-methylimidazole-2-sulfonic acid;hydrochloride is Cl.Cn1ccnc1S(=O)(=O)O.
What is the InChIKey of 1-methylimidazole-2-sulfonic acid;hydrochloride?
The InChIKey is DSFYCZXPSQGUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O3S.ClH/c1-6-3-2-5-4(6)10(7,8)9;/h2-3H,1H3,(H,7,8,9);1H.
What are the key properties of 1-methylimidazole-2-sulfonic acid;hydrochloride?
1-methylimidazole-2-sulfonic acid;hydrochloride has a molecular weight of 198.63 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylimidazole-2-sulfonic acid;hydrochloride is sourced from PubChem (CID 174969416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).