[4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid

C24H19ClN2O3S — CID 174386320

IUPAC[4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
SMILESO=c1c(Cc2ccccc2)c(-c2ccc(CS(=O)O)cc2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C24H19ClN2O3S/c25-20-7-4-8-21(14-20)27-24(28)22(13-17-5-2-1-3-6-17)23(15-26-27)19-11-9-18(10-12-19)16-31(29)30/h1-12,14-15H,13,16H2,(H,29,30)
InChIKeyKGGGVLWHLIEJAF-UHFFFAOYSA-N
MW450.95 g/mol
LogP4.87
Rot. Bonds6

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

[4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid (PubChem CID 174386320) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is [4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
PubChem CID174386320
Molecular FormulaC24H19ClN2O3S
Molecular Weight450.95 g/mol
Exact Mass450.08
IUPAC Name[4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
SMILESO=c1c(Cc2ccccc2)c(-c2ccc(CS(=O)O)cc2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C24H19ClN2O3S/c25-20-7-4-8-21(14-20)27-24(28)22(13-17-5-2-1-3-6-17)23(15-26-27)19-11-9-18(10-12-19)16-31(29)30/h1-12,14-15H,13,16H2,(H,29,30)
InChIKeyKGGGVLWHLIEJAF-UHFFFAOYSA-N
XLogP4.87
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.87
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-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate
CID 174412004
[4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid
CID 174387692
[4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174378593
[4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate
CID 174387955
2-(3,4-difluorophenyl)-4-[(3-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 10050387
[4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174378598
[4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate
CID 174375769
1-(benzylsulfinylmethyl)-3-chlorobenzene
CID 47022757
[4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid
CID 174386843
N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-2-(4-phenylphenyl)acetamide
CID 16811184
6-benzyl-1-(3-chlorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846308

Frequently Asked Questions

What is the IUPAC name of [4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid (CID 174386320) is [4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid is O=c1c(Cc2ccccc2)c(-c2ccc(CS(=O)O)cc2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of [4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
The InChIKey is KGGGVLWHLIEJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c25-20-7-4-8-21(14-20)27-24(28)22(13-17-5-2-1-3-6-17)23(15-26-27)19-11-9-18(10-12-19)16-31(29)30/h1-12,14-15H,13,16H2,(H,29,30).
What are the key properties of [4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
[4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid has a molecular weight of 450.95 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174386320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).