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

C23H23FN2O3S — CID 174435224

IUPAC[4-[1-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccc(CS(=O)O)cc2)cnn1C1CCCCC1
InChIInChI=1S/C23H23FN2O3S/c24-19-12-10-18(11-13-19)22-21(17-8-6-16(7-9-17)15-30(28)29)14-25-26(23(22)27)20-4-2-1-3-5-20/h6-14,20H,1-5,15H2,(H,28,29)
InChIKeyHJWNXFPZVMRXSG-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.94
Rot. Bonds5

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

[4-[1-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid (PubChem CID 174435224) has the molecular formula C23H23FN2O3S and a molecular weight of 426.51 g/mol. Its IUPAC name is [4-[1-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[1-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
PubChem CID174435224
Molecular FormulaC23H23FN2O3S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name[4-[1-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccc(CS(=O)O)cc2)cnn1C1CCCCC1
InChIInChI=1S/C23H23FN2O3S/c24-19-12-10-18(11-13-19)22-21(17-8-6-16(7-9-17)15-30(28)29)14-25-26(23(22)27)20-4-2-1-3-5-20/h6-14,20H,1-5,15H2,(H,28,29)
InChIKeyHJWNXFPZVMRXSG-UHFFFAOYSA-N
XLogP4.94
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[1-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid (CID 174435224) is [4-[1-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[1-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[1-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid is O=c1c(-c2ccc(F)cc2)c(-c2ccc(CS(=O)O)cc2)cnn1C1CCCCC1.
What is the InChIKey of [4-[1-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
The InChIKey is HJWNXFPZVMRXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3S/c24-19-12-10-18(11-13-19)22-21(17-8-6-16(7-9-17)15-30(28)29)14-25-26(23(22)27)20-4-2-1-3-5-20/h6-14,20H,1-5,15H2,(H,28,29).
What are the key properties of [4-[1-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
[4-[1-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid has a molecular weight of 426.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174435224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).