[4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate

C17H12FN2O4S- — CID 174386323

IUPAC[4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate
SMILESO=c1c(-c2ccc(CS(=O)[O-])cc2)c[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H13FN2O4S/c18-13-5-7-14(8-6-13)20-17(22)16(21)15(9-19-20)12-3-1-11(2-4-12)10-25(23)24/h1-9,19H,10H2,(H,23,24)/p-1
InChIKeyTVHALBXDYIPTBU-UHFFFAOYSA-M
MW359.36 g/mol
LogP1.71
Rot. Bonds4

About [4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate

[4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate (PubChem CID 174386323) has the molecular formula C17H12FN2O4S- and a molecular weight of 359.36 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate
PubChem CID174386323
Molecular FormulaC17H12FN2O4S-
Molecular Weight359.36 g/mol
Exact Mass359.05
IUPAC Name[4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate
SMILESO=c1c(-c2ccc(CS(=O)[O-])cc2)c[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H13FN2O4S/c18-13-5-7-14(8-6-13)20-17(22)16(21)15(9-19-20)12-3-1-11(2-4-12)10-25(23)24/h1-9,19H,10H2,(H,23,24)/p-1
InChIKeyTVHALBXDYIPTBU-UHFFFAOYSA-M
XLogP1.71
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate
CID 174383831
[4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate
CID 174433339
2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one
CID 115068749
[4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate
CID 174435211
[4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate
CID 174386585
[4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid
CID 174382296
[4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate
CID 174457746
[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-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174435224
[4-[5-(4-chlorophenyl)-6-oxo-1H-pyridazin-4-yl]phenyl]methanesulfinate
CID 174375147
[4-[1-benzyl-5-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate
CID 174375769

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate (CID 174386323) is [4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate is O=c1c(-c2ccc(CS(=O)[O-])cc2)c[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of [4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate?
The InChIKey is TVHALBXDYIPTBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13FN2O4S/c18-13-5-7-14(8-6-13)20-17(22)16(21)15(9-19-20)12-3-1-11(2-4-12)10-25(23)24/h1-9,19H,10H2,(H,23,24)/p-1.
What are the key properties of [4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate?
[4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate has a molecular weight of 359.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174386323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).