3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid

C7H11N2O3S+ — CID 165349683

IUPAC3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[n+]1cccnc1
InChIInChI=1S/C7H10N2O3S/c10-13(11,12)6-2-5-9-4-1-3-8-7-9/h1,3-4,7H,2,5-6H2/p+1
InChIKeyQJODELOMXIRINH-UHFFFAOYSA-O
MW203.24 g/mol
LogP-0.35
Rot. Bonds4

About 3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid

3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid (PubChem CID 165349683) has the molecular formula C7H11N2O3S+ and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid
PubChem CID165349683
Molecular FormulaC7H11N2O3S+
Molecular Weight203.24 g/mol
Exact Mass203.05
IUPAC Name3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[n+]1cccnc1
InChIInChI=1S/C7H10N2O3S/c10-13(11,12)6-2-5-9-4-1-3-8-7-9/h1,3-4,7H,2,5-6H2/p+1
InChIKeyQJODELOMXIRINH-UHFFFAOYSA-O
XLogP-0.35
TPSA71.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid?
The IUPAC name of 3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid (CID 165349683) is 3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid.
What is the SMILES notation for 3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid?
The canonical SMILES for 3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid is O=S(=O)(O)CCC[n+]1cccnc1.
What is the InChIKey of 3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid?
The InChIKey is QJODELOMXIRINH-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2O3S/c10-13(11,12)6-2-5-9-4-1-3-8-7-9/h1,3-4,7H,2,5-6H2/p+1.
What are the key properties of 3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid?
3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid has a molecular weight of 203.24 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-1-ium-1-ylpropane-1-sulfonic acid is sourced from PubChem (CID 165349683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).