3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine

C18H12N2O2S — CID 11232442

IUPAC3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine
SMILESO=S(=O)(c1ccccc1)c1ccc(C#Cc2ccccc2)nn1
InChIInChI=1S/C18H12N2O2S/c21-23(22,17-9-5-2-6-10-17)18-14-13-16(19-20-18)12-11-15-7-3-1-4-8-15/h1-10,13-14H
InChIKeyQBIDZPOGVREMKV-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.71
Rot. Bonds2

About 3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine

3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine (PubChem CID 11232442) has the molecular formula C18H12N2O2S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine
PubChem CID11232442
Molecular FormulaC18H12N2O2S
Molecular Weight320.37 g/mol
Exact Mass320.06
IUPAC Name3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine
SMILESO=S(=O)(c1ccccc1)c1ccc(C#Cc2ccccc2)nn1
InChIInChI=1S/C18H12N2O2S/c21-23(22,17-9-5-2-6-10-17)18-14-13-16(19-20-18)12-11-15-7-3-1-4-8-15/h1-10,13-14H
InChIKeyQBIDZPOGVREMKV-UHFFFAOYSA-N
XLogP2.71
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Phenyl-3-(phenylsulfanyl)-4-pyridazinecarbonitrile
CID 6404493
3,6-Bis(benzenesulfonyl)pyridazine
CID 20036809
3-((2-Methylbenzyl)thio)-6-phenylpyridazine
CID 41502794
3-((4-Fluorobenzyl)thio)-6-(4-fluorophenyl)pyridazine
CID 7206166
6-(Heptane-1-sulfonyl)-3,4-diphenyl-pyridazine
CID 10905315
6-Octylsulfanyl-3,4-diphenyl-pyridazine
CID 10959770
6-(Hexane-1-sulfonyl)-3,4-diphenyl-pyridazine
CID 10959870
6-(Octane-1-sulfinyl)-3,4-diphenyl-pyridazine
CID 10971237
6-Heptylsulfanyl-3,4-diphenyl-pyridazine
CID 11035840
6-(Nonane-1-sulfinyl)-3,4-diphenyl-pyridazine
CID 11036933
6-(Heptane-1-sulfinyl)-3,4-diphenyl-pyridazine
CID 11047103
6-Nonylsulfanyl-3,4-diphenyl-pyridazine
CID 11047427

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine?
The IUPAC name of 3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine (CID 11232442) is 3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine.
What is the SMILES notation for 3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine?
The canonical SMILES for 3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine is O=S(=O)(c1ccccc1)c1ccc(C#Cc2ccccc2)nn1.
What is the InChIKey of 3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine?
The InChIKey is QBIDZPOGVREMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2S/c21-23(22,17-9-5-2-6-10-17)18-14-13-16(19-20-18)12-11-15-7-3-1-4-8-15/h1-10,13-14H.
What are the key properties of 3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine?
3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine has a molecular weight of 320.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-(2-phenylethynyl)pyridazine is sourced from PubChem (CID 11232442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).