2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid

C9H10N3O4S+ — CID 139554994

IUPAC2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CC[n+]1ccc(-c2ccno2)cn1
InChIInChI=1S/C9H9N3O4S/c13-17(14,15)6-5-12-4-2-8(7-10-12)9-1-3-11-16-9/h1-4,7H,5-6H2/p+1
InChIKeyXDZWINYHOZAMNQ-UHFFFAOYSA-O
MW256.26 g/mol
LogP-0.09
Rot. Bonds4

About 2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid

2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid (PubChem CID 139554994) has the molecular formula C9H10N3O4S+ and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
PubChem CID139554994
Molecular FormulaC9H10N3O4S+
Molecular Weight256.26 g/mol
Exact Mass256.04
IUPAC Name2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CC[n+]1ccc(-c2ccno2)cn1
InChIInChI=1S/C9H9N3O4S/c13-17(14,15)6-5-12-4-2-8(7-10-12)9-1-3-11-16-9/h1-4,7H,5-6H2/p+1
InChIKeyXDZWINYHOZAMNQ-UHFFFAOYSA-O
XLogP-0.09
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.09
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 2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid (CID 139554994) is 2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid is O=S(=O)(O)CC[n+]1ccc(-c2ccno2)cn1.
What is the InChIKey of 2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The InChIKey is XDZWINYHOZAMNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9N3O4S/c13-17(14,15)6-5-12-4-2-8(7-10-12)9-1-3-11-16-9/h1-4,7H,5-6H2/p+1.
What are the key properties of 2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid has a molecular weight of 256.26 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid is sourced from PubChem (CID 139554994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).