1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid

C10H11N4O3S+ — CID 175549790

IUPAC1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
SMILESCC([n+]1ccc(-c2cccnn2)cn1)S(=O)(=O)O
InChIInChI=1S/C10H10N4O3S/c1-8(18(15,16)17)14-6-4-9(7-12-14)10-3-2-5-11-13-10/h2-8H,1H3/p+1
InChIKeyZCDJVKUQNJHQNN-UHFFFAOYSA-O
MW267.29 g/mol
LogP0.23
Rot. Bonds3

About 1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid

1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid (PubChem CID 175549790) has the molecular formula C10H11N4O3S+ and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
PubChem CID175549790
Molecular FormulaC10H11N4O3S+
Molecular Weight267.29 g/mol
Exact Mass267.05
IUPAC Name1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
SMILESCC([n+]1ccc(-c2cccnn2)cn1)S(=O)(=O)O
InChIInChI=1S/C10H10N4O3S/c1-8(18(15,16)17)14-6-4-9(7-12-14)10-3-2-5-11-13-10/h2-8H,1H3/p+1
InChIKeyZCDJVKUQNJHQNN-UHFFFAOYSA-O
XLogP0.23
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid?
The IUPAC name of 1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid (CID 175549790) is 1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid.
What is the SMILES notation for 1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid?
The canonical SMILES for 1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid is CC([n+]1ccc(-c2cccnn2)cn1)S(=O)(=O)O.
What is the InChIKey of 1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid?
The InChIKey is ZCDJVKUQNJHQNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N4O3S/c1-8(18(15,16)17)14-6-4-9(7-12-14)10-3-2-5-11-13-10/h2-8H,1H3/p+1.
What are the key properties of 1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid?
1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid has a molecular weight of 267.29 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid is sourced from PubChem (CID 175549790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).