3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate

C10H11N3O4S — CID 139555484

IUPAC3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1ccc(-c2ccon2)cn1
InChIInChI=1S/C10H11N3O4S/c14-18(15,16)7-1-4-13-5-2-9(8-11-13)10-3-6-17-12-10/h2-3,5-6,8H,1,4,7H2
InChIKeyGAZCFQRYDDNYAT-UHFFFAOYSA-N
MW269.28 g/mol
LogP-0.04
Rot. Bonds5

About 3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate

3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 139555484) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate
PubChem CID139555484
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1ccc(-c2ccon2)cn1
InChIInChI=1S/C10H11N3O4S/c14-18(15,16)7-1-4-13-5-2-9(8-11-13)10-3-6-17-12-10/h2-3,5-6,8H,1,4,7H2
InChIKeyGAZCFQRYDDNYAT-UHFFFAOYSA-N
XLogP-0.04
TPSA100.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate (CID 139555484) is 3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1ccc(-c2ccon2)cn1.
What is the InChIKey of 3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is GAZCFQRYDDNYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c14-18(15,16)7-1-4-13-5-2-9(8-11-13)10-3-6-17-12-10/h2-3,5-6,8H,1,4,7H2.
What are the key properties of 3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate?
3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 269.28 g/mol, XLogP of -0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 139555484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).