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

C18H15ClN2O3S — CID 174387692

IUPAC[4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid
SMILESO=c1c(Cl)c(-c2ccc(CS(=O)O)cc2)cnn1Cc1ccccc1
InChIInChI=1S/C18H15ClN2O3S/c19-17-16(15-8-6-14(7-9-15)12-25(23)24)10-20-21(18(17)22)11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,23,24)
InChIKeyJUKXWRXSTOSLGK-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.33
Rot. Bonds5

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

[4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid (PubChem CID 174387692) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is [4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid
PubChem CID174387692
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Name[4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid
SMILESO=c1c(Cl)c(-c2ccc(CS(=O)O)cc2)cnn1Cc1ccccc1
InChIInChI=1S/C18H15ClN2O3S/c19-17-16(15-8-6-14(7-9-15)12-25(23)24)10-20-21(18(17)22)11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,23,24)
InChIKeyJUKXWRXSTOSLGK-UHFFFAOYSA-N
XLogP3.33
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.33
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-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate
CID 174375769
[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
2-benzyl-5-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)oxy-4-chloropyridazin-3-one
CID 11465223
2-benzyl-4-chloro-5-methoxypyridazin-3-one
CID 737015
4-benzoyl-2-benzyl-5-chloropyridazin-3-one
CID 53475592
[4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174376323
2-benzyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
CID 779667
2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one
CID 11485115
2-benzyl-5-chloro-4-methylsulfanylpyridazin-3-one
CID 53475520
2-benzyl-5-(hydroxymethyl)-4-methylpyridazin-3-one
CID 169129055
[4-(2-bromophenyl)phenyl]methanesulfinic acid
CID 174368016

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid?
The IUPAC name of [4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid (CID 174387692) is [4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid.
What is the SMILES notation for [4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid?
The canonical SMILES for [4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid is O=c1c(Cl)c(-c2ccc(CS(=O)O)cc2)cnn1Cc1ccccc1.
What is the InChIKey of [4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid?
The InChIKey is JUKXWRXSTOSLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c19-17-16(15-8-6-14(7-9-15)12-25(23)24)10-20-21(18(17)22)11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,23,24).
What are the key properties of [4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid?
[4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid has a molecular weight of 374.85 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174387692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).