[4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid

C23H16BrFN2O3S — CID 174378593

IUPAC[4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccc(CS(=O)O)cc2)cnn1-c1cccc(Br)c1
InChIInChI=1S/C23H16BrFN2O3S/c24-18-2-1-3-20(12-18)27-23(28)22(17-8-10-19(25)11-9-17)21(13-26-27)16-6-4-15(5-7-16)14-31(29)30/h1-13H,14H2,(H,29,30)
InChIKeyZOGQLYQRGLLSPH-UHFFFAOYSA-N
MW499.36 g/mol
LogP5.19
Rot. Bonds5

About [4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid

[4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid (PubChem CID 174378593) has the molecular formula C23H16BrFN2O3S and a molecular weight of 499.36 g/mol. Its IUPAC name is [4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
PubChem CID174378593
Molecular FormulaC23H16BrFN2O3S
Molecular Weight499.36 g/mol
Exact Mass498.00
IUPAC Name[4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccc(CS(=O)O)cc2)cnn1-c1cccc(Br)c1
InChIInChI=1S/C23H16BrFN2O3S/c24-18-2-1-3-20(12-18)27-23(28)22(17-8-10-19(25)11-9-17)21(13-26-27)16-6-4-15(5-7-16)14-31(29)30/h1-13H,14H2,(H,29,30)
InChIKeyZOGQLYQRGLLSPH-UHFFFAOYSA-N
XLogP5.19
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.36
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174376323
[4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate
CID 174386585
[4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174378598
[4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174386320
[4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid
CID 174375154
[4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid
CID 174386843
4-(4-fluorophenyl)-2-(3-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 10296606
2,4-bis(4-fluorophenyl)-5-(4-methylselanylphenyl)pyridazin-3-one
CID 10138955
4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one
CID 10185280
[4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate
CID 174435211
2-(2-bromophenyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 139947672
[4-(2-bromophenyl)phenyl]methanesulfinic acid
CID 174368016

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid (CID 174378593) is [4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid is O=c1c(-c2ccc(F)cc2)c(-c2ccc(CS(=O)O)cc2)cnn1-c1cccc(Br)c1.
What is the InChIKey of [4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
The InChIKey is ZOGQLYQRGLLSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN2O3S/c24-18-2-1-3-20(12-18)27-23(28)22(17-8-10-19(25)11-9-17)21(13-26-27)16-6-4-15(5-7-16)14-31(29)30/h1-13H,14H2,(H,29,30).
What are the key properties of [4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
[4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid has a molecular weight of 499.36 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174378593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).