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

C24H18ClFN2O3S — CID 174376323

IUPAC[4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
SMILESO=c1c(Cc2cccc(F)c2)c(-c2ccc(CS(=O)O)cc2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C24H18ClFN2O3S/c25-19-4-2-6-21(13-19)28-24(29)22(12-17-3-1-5-20(26)11-17)23(14-27-28)18-9-7-16(8-10-18)15-32(30)31/h1-11,13-14H,12,15H2,(H,30,31)
InChIKeyDTWNWDLKFNSTNG-UHFFFAOYSA-N
MW468.94 g/mol
LogP5.00
Rot. Bonds6

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

[4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid (PubChem CID 174376323) has the molecular formula C24H18ClFN2O3S and a molecular weight of 468.94 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
PubChem CID174376323
Molecular FormulaC24H18ClFN2O3S
Molecular Weight468.94 g/mol
Exact Mass468.07
IUPAC Name[4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
SMILESO=c1c(Cc2cccc(F)c2)c(-c2ccc(CS(=O)O)cc2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C24H18ClFN2O3S/c25-19-4-2-6-21(13-19)28-24(29)22(12-17-3-1-5-20(26)11-17)23(14-27-28)18-9-7-16(8-10-18)15-32(30)31/h1-11,13-14H,12,15H2,(H,30,31)
InChIKeyDTWNWDLKFNSTNG-UHFFFAOYSA-N
XLogP5.00
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.00
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-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174386320
2-(3,4-difluorophenyl)-4-[(3-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 10050387
[4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174378593
[4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate
CID 174412004
[4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate
CID 174387955
[4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid
CID 174387692
[4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174378598
[4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid
CID 174386843
[4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate
CID 174375769
[4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid
CID 174375154
2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one
CID 171358380
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005329

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid (CID 174376323) is [4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid is O=c1c(Cc2cccc(F)c2)c(-c2ccc(CS(=O)O)cc2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of [4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
The InChIKey is DTWNWDLKFNSTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O3S/c25-19-4-2-6-21(13-19)28-24(29)22(12-17-3-1-5-20(26)11-17)23(14-27-28)18-9-7-16(8-10-18)15-32(30)31/h1-11,13-14H,12,15H2,(H,30,31).
What are the key properties of [4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
[4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid has a molecular weight of 468.94 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174376323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).