methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate

C11H12ClN4O3S+ — CID 166830127

IUPACmethyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1ccc(-c2ncc(Cl)cn2)cn1
InChIInChI=1S/C11H12ClN4O3S/c1-19-20(17,18)5-4-16-3-2-9(6-15-16)11-13-7-10(12)8-14-11/h2-3,6-8H,4-5H2,1H3/q+1
InChIKeyMDNXSWFOMCSKEQ-UHFFFAOYSA-N
MW315.76 g/mol
LogP0.46
Rot. Bonds5

About methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate

methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 166830127) has the molecular formula C11H12ClN4O3S+ and a molecular weight of 315.76 g/mol. Its IUPAC name is methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
PubChem CID166830127
Molecular FormulaC11H12ClN4O3S+
Molecular Weight315.76 g/mol
Exact Mass315.03
IUPAC Namemethyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1ccc(-c2ncc(Cl)cn2)cn1
InChIInChI=1S/C11H12ClN4O3S/c1-19-20(17,18)5-4-16-3-2-9(6-15-16)11-13-7-10(12)8-14-11/h2-3,6-8H,4-5H2,1H3/q+1
InChIKeyMDNXSWFOMCSKEQ-UHFFFAOYSA-N
XLogP0.46
TPSA85.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 147125895
methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830036
methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 152916691
methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 154674567
methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830006
methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate
CID 166830123
2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 142529956
2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride
CID 155059395
methyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate
CID 166830080
2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
CID 154673316
3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol
CID 166679643
2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate
CID 154679377

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate (CID 166830127) is methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate is COS(=O)(=O)CC[n+]1ccc(-c2ncc(Cl)cn2)cn1.
What is the InChIKey of methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The InChIKey is MDNXSWFOMCSKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN4O3S/c1-19-20(17,18)5-4-16-3-2-9(6-15-16)11-13-7-10(12)8-14-11/h2-3,6-8H,4-5H2,1H3/q+1.
What are the key properties of methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 315.76 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 166830127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).