2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid

C14H13N4O3S+ — CID 154673316

IUPAC2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CC[n+]1ccc(-c2cnc3ccccc3n2)cn1
InChIInChI=1S/C14H12N4O3S/c19-22(20,21)8-7-18-6-5-11(9-16-18)14-10-15-12-3-1-2-4-13(12)17-14/h1-6,9-10H,7-8H2/p+1
InChIKeyDKNDMUUIXYZLJD-UHFFFAOYSA-O
MW317.35 g/mol
LogP0.87
Rot. Bonds4

About 2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid

2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid (PubChem CID 154673316) has the molecular formula C14H13N4O3S+ and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
PubChem CID154673316
Molecular FormulaC14H13N4O3S+
Molecular Weight317.35 g/mol
Exact Mass317.07
IUPAC Name2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CC[n+]1ccc(-c2cnc3ccccc3n2)cn1
InChIInChI=1S/C14H12N4O3S/c19-22(20,21)8-7-18-6-5-11(9-16-18)14-10-15-12-3-1-2-4-13(12)17-14/h1-6,9-10H,7-8H2/p+1
InChIKeyDKNDMUUIXYZLJD-UHFFFAOYSA-O
XLogP0.87
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 139554994
3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid
CID 155762380
4-quinoxalin-2-ylbenzenesulfonic acid
CID 21415698
2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 156626104
methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830006
methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 152916691
quinoxaline-2-sulfonic acid;hydrochloride
CID 174889444
CID 88913467
CID 88913467
2-[4-(4-quinoxalin-2-ylphenoxy)phenyl]quinoxaline
CID 2246096
2-[3-[(3-quinoxalin-2-ylphenyl)methyl]phenyl]quinoxaline
CID 161236708
methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830127
2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
CID 137499855

Frequently Asked Questions

What is the IUPAC name of 2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid?
The IUPAC name of 2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid (CID 154673316) is 2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid?
The canonical SMILES for 2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid is O=S(=O)(O)CC[n+]1ccc(-c2cnc3ccccc3n2)cn1.
What is the InChIKey of 2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid?
The InChIKey is DKNDMUUIXYZLJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12N4O3S/c19-22(20,21)8-7-18-6-5-11(9-16-18)14-10-15-12-3-1-2-4-13(12)17-14/h1-6,9-10H,7-8H2/p+1.
What are the key properties of 2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid?
2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid has a molecular weight of 317.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid is sourced from PubChem (CID 154673316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).