pyridazin-1-ium;2,4,6-trimethylbenzenesulfonate

C13H16N2O3S — CID 141309451

IUPACpyridazin-1-ium;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.c1cc[nH+]nc1
InChIInChI=1S/C9H12O3S.C4H4N2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-2-4-6-5-3-1/h4-5H,1-3H3,(H,10,11,12);1-4H
InChIKeyMCECSWJJYDRJFX-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.41
Rot. Bonds1

About pyridazin-1-ium;2,4,6-trimethylbenzenesulfonate

pyridazin-1-ium;2,4,6-trimethylbenzenesulfonate (PubChem CID 141309451) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is pyridazin-1-ium;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Namepyridazin-1-ium;2,4,6-trimethylbenzenesulfonate
PubChem CID141309451
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namepyridazin-1-ium;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.c1cc[nH+]nc1
InChIInChI=1S/C9H12O3S.C4H4N2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-2-4-6-5-3-1/h4-5H,1-3H3,(H,10,11,12);1-4H
InChIKeyMCECSWJJYDRJFX-UHFFFAOYSA-N
XLogP1.41
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridazin-1-ium;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of pyridazin-1-ium;2,4,6-trimethylbenzenesulfonate (CID 141309451) is pyridazin-1-ium;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for pyridazin-1-ium;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for pyridazin-1-ium;2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.c1cc[nH+]nc1.
What is the InChIKey of pyridazin-1-ium;2,4,6-trimethylbenzenesulfonate?
The InChIKey is MCECSWJJYDRJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C4H4N2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-2-4-6-5-3-1/h4-5H,1-3H3,(H,10,11,12);1-4H.
What are the key properties of pyridazin-1-ium;2,4,6-trimethylbenzenesulfonate?
pyridazin-1-ium;2,4,6-trimethylbenzenesulfonate has a molecular weight of 280.35 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridazin-1-ium;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 141309451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).