[4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate

C24H17ClFN2O3S- — CID 174375769

IUPAC[4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate
SMILESO=c1c(-c2ccc(F)c(Cl)c2)c(-c2ccc(CS(=O)[O-])cc2)cnn1Cc1ccccc1
InChIInChI=1S/C24H18ClFN2O3S/c25-21-12-19(10-11-22(21)26)23-20(18-8-6-17(7-9-18)15-32(30)31)13-27-28(24(23)29)14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,30,31)/p-1
InChIKeyLUPIJARJIOZAKJ-UHFFFAOYSA-M
MW467.93 g/mol
LogP4.80
Rot. Bonds6

About [4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate

[4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate (PubChem CID 174375769) has the molecular formula C24H17ClFN2O3S- and a molecular weight of 467.93 g/mol. Its IUPAC name is [4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate
PubChem CID174375769
Molecular FormulaC24H17ClFN2O3S-
Molecular Weight467.93 g/mol
Exact Mass467.06
IUPAC Name[4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate
SMILESO=c1c(-c2ccc(F)c(Cl)c2)c(-c2ccc(CS(=O)[O-])cc2)cnn1Cc1ccccc1
InChIInChI=1S/C24H18ClFN2O3S/c25-21-12-19(10-11-22(21)26)23-20(18-8-6-17(7-9-18)15-32(30)31)13-27-28(24(23)29)14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,30,31)/p-1
InChIKeyLUPIJARJIOZAKJ-UHFFFAOYSA-M
XLogP4.80
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate (CID 174375769) is [4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate is O=c1c(-c2ccc(F)c(Cl)c2)c(-c2ccc(CS(=O)[O-])cc2)cnn1Cc1ccccc1.
What is the InChIKey of [4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate?
The InChIKey is LUPIJARJIOZAKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18ClFN2O3S/c25-21-12-19(10-11-22(21)26)23-20(18-8-6-17(7-9-18)15-32(30)31)13-27-28(24(23)29)14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,30,31)/p-1.
What are the key properties of [4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate?
[4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate has a molecular weight of 467.93 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174375769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).