3-methylimidazolidin-3-ium-1-sulfonic acid

C4H11N2O3S+ — CID 164681681

IUPAC3-methylimidazolidin-3-ium-1-sulfonic acid
SMILESC[NH+]1CCN(S(=O)(=O)O)C1
InChIInChI=1S/C4H10N2O3S/c1-5-2-3-6(4-5)10(7,8)9/h2-4H2,1H3,(H,7,8,9)/p+1
InChIKeyGESXFPHZLKRXMG-UHFFFAOYSA-O
MW167.21 g/mol
LogP-2.42
Rot. Bonds1

About 3-methylimidazolidin-3-ium-1-sulfonic acid

3-methylimidazolidin-3-ium-1-sulfonic acid (PubChem CID 164681681) has the molecular formula C4H11N2O3S+ and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-methylimidazolidin-3-ium-1-sulfonic acid.

Molecular Properties

Compound Name3-methylimidazolidin-3-ium-1-sulfonic acid
PubChem CID164681681
Molecular FormulaC4H11N2O3S+
Molecular Weight167.21 g/mol
Exact Mass167.05
IUPAC Name3-methylimidazolidin-3-ium-1-sulfonic acid
SMILESC[NH+]1CCN(S(=O)(=O)O)C1
InChIInChI=1S/C4H10N2O3S/c1-5-2-3-6(4-5)10(7,8)9/h2-4H2,1H3,(H,7,8,9)/p+1
InChIKeyGESXFPHZLKRXMG-UHFFFAOYSA-O
XLogP-2.42
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-2.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-methylimidazolidin-3-ium-1-sulfonic acid?
The IUPAC name of 3-methylimidazolidin-3-ium-1-sulfonic acid (CID 164681681) is 3-methylimidazolidin-3-ium-1-sulfonic acid.
What is the SMILES notation for 3-methylimidazolidin-3-ium-1-sulfonic acid?
The canonical SMILES for 3-methylimidazolidin-3-ium-1-sulfonic acid is C[NH+]1CCN(S(=O)(=O)O)C1.
What is the InChIKey of 3-methylimidazolidin-3-ium-1-sulfonic acid?
The InChIKey is GESXFPHZLKRXMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H10N2O3S/c1-5-2-3-6(4-5)10(7,8)9/h2-4H2,1H3,(H,7,8,9)/p+1.
What are the key properties of 3-methylimidazolidin-3-ium-1-sulfonic acid?
3-methylimidazolidin-3-ium-1-sulfonic acid has a molecular weight of 167.21 g/mol, XLogP of -2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylimidazolidin-3-ium-1-sulfonic acid is sourced from PubChem (CID 164681681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).