1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate

C₁₀H₁₂F₃N₃O₆S — CID 154674204

About 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate

1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate (PubChem CID 154674204) has the molecular formula C₁₀H₁₂F₃N₃O₆S and a molecular weight of 359.28 g/mol. Its IUPAC name is 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
• PubChem CID: 154674204
• Molecular Formula: C₁₀H₁₂F₃N₃O₆S
• Molecular Weight: 359.28 g/mol
• Exact Mass: 359.04
• IUPAC Name: 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
• SMILES: CNS(=O)(=O)CC[n+]1ccc(C(=O)O)cn1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C8H11N3O4S.C2HF3O2/c1-9-16(14,15)5-4-11-3-2-7(6-10-11)8(12)13;3-2(4,5)1(6)7/h2-3,6,9H,4-5H2,1H3;(H,6,7)
• InChIKey: FSPXNVAXWKLPCA-UHFFFAOYSA-N
• XLogP: -2.08
• TPSA: 140.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.28
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate?

The IUPAC name of 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate (CID 154674204) is 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate?

The canonical SMILES for 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate is CNS(=O)(=O)CC[n+]1ccc(C(=O)O)cn1.O=C([O-])C(F)(F)F.

What is the InChIKey of 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate?

The InChIKey is FSPXNVAXWKLPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S.C2HF3O2/c1-9-16(14,15)5-4-11-3-2-7(6-10-11)8(12)13;3-2(4,5)1(6)7/h2-3,6,9H,4-5H2,1H3;(H,6,7).

What are the key properties of 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate?

1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate has a molecular weight of 359.28 g/mol, XLogP of -2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 154674204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154674204 — identifiers, structure, computed properties (public domain)

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