1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene

C12H17F3N3O5S+ — CID 154674108

IUPAC1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
SMILESC=C(OC)C(F)(F)F.CNS(=O)(=O)CC[n+]1ccc(C(=O)O)cn1
InChIInChI=1S/C8H11N3O4S.C4H5F3O/c1-9-16(14,15)5-4-11-3-2-7(6-10-11)8(12)13;1-3(8-2)4(5,6)7/h2-3,6,9H,4-5H2,1H3;1H2,2H3/p+1
InChIKeyITDNFTMKMPOJQB-UHFFFAOYSA-O
MW372.35 g/mol
LogP0.33
Rot. Bonds6

About 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene

1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene (PubChem CID 154674108) has the molecular formula C12H17F3N3O5S+ and a molecular weight of 372.35 g/mol. Its IUPAC name is 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene.

Molecular Properties

Compound Name1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
PubChem CID154674108
Molecular FormulaC12H17F3N3O5S+
Molecular Weight372.35 g/mol
Exact Mass372.08
IUPAC Name1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
SMILESC=C(OC)C(F)(F)F.CNS(=O)(=O)CC[n+]1ccc(C(=O)O)cn1
InChIInChI=1S/C8H11N3O4S.C4H5F3O/c1-9-16(14,15)5-4-11-3-2-7(6-10-11)8(12)13;1-3(8-2)4(5,6)7/h2-3,6,9H,4-5H2,1H3;1H2,2H3/p+1
InChIKeyITDNFTMKMPOJQB-UHFFFAOYSA-O
XLogP0.33
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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;3,3,3-trifluoro-2-methoxyprop-1-ene?
The IUPAC name of 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene (CID 154674108) is 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene.
What is the SMILES notation for 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
The canonical SMILES for 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene is C=C(OC)C(F)(F)F.CNS(=O)(=O)CC[n+]1ccc(C(=O)O)cn1.
What is the InChIKey of 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
The InChIKey is ITDNFTMKMPOJQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N3O4S.C4H5F3O/c1-9-16(14,15)5-4-11-3-2-7(6-10-11)8(12)13;1-3(8-2)4(5,6)7/h2-3,6,9H,4-5H2,1H3;1H2,2H3/p+1.
What are the key properties of 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene has a molecular weight of 372.35 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylsulfamoyl)ethyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene is sourced from PubChem (CID 154674108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).