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

C10H12F3N3O6S — CID 154674204

IUPAC1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
SMILESCNS(=O)(=O)CC[n+]1ccc(C(=O)O)cn1.O=C([O-])C(F)(F)F
InChIInChI=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)
InChIKeyFSPXNVAXWKLPCA-UHFFFAOYSA-N
MW359.28 g/mol
LogP-2.08
Rot. Bonds5

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 Name1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
PubChem CID154674204
Molecular FormulaC10H12F3N3O6S
Molecular Weight359.28 g/mol
Exact Mass359.04
IUPAC Name1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
SMILESCNS(=O)(=O)CC[n+]1ccc(C(=O)O)cn1.O=C([O-])C(F)(F)F
InChIInChI=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)
InChIKeyFSPXNVAXWKLPCA-UHFFFAOYSA-N
XLogP-2.08
TPSA140.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).