[4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate

C21H14FN2O3S2- — CID 174386585

IUPAC[4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccc(CS(=O)[O-])cc2)cnn1-c1cccs1
InChIInChI=1S/C21H15FN2O3S2/c22-17-9-7-16(8-10-17)20-18(15-5-3-14(4-6-15)13-29(26)27)12-23-24(21(20)25)19-2-1-11-28-19/h1-12H,13H2,(H,26,27)/p-1
InChIKeyHZQWFGXOIMLAHW-UHFFFAOYSA-M
MW425.49 g/mol
LogP4.15
Rot. Bonds5

About [4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate

[4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate (PubChem CID 174386585) has the molecular formula C21H14FN2O3S2- and a molecular weight of 425.49 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate
PubChem CID174386585
Molecular FormulaC21H14FN2O3S2-
Molecular Weight425.49 g/mol
Exact Mass425.04
IUPAC Name[4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccc(CS(=O)[O-])cc2)cnn1-c1cccs1
InChIInChI=1S/C21H15FN2O3S2/c22-17-9-7-16(8-10-17)20-18(15-5-3-14(4-6-15)13-29(26)27)12-23-24(21(20)25)19-2-1-11-28-19/h1-12H,13H2,(H,26,27)/p-1
InChIKeyHZQWFGXOIMLAHW-UHFFFAOYSA-M
XLogP4.15
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate (CID 174386585) is [4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate is O=c1c(-c2ccc(F)cc2)c(-c2ccc(CS(=O)[O-])cc2)cnn1-c1cccs1.
What is the InChIKey of [4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate?
The InChIKey is HZQWFGXOIMLAHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15FN2O3S2/c22-17-9-7-16(8-10-17)20-18(15-5-3-14(4-6-15)13-29(26)27)12-23-24(21(20)25)19-2-1-11-28-19/h1-12H,13H2,(H,26,27)/p-1.
What are the key properties of [4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate?
[4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate has a molecular weight of 425.49 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174386585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).