[4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid

C23H18FNO3S — CID 70335054

IUPAC[4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid
SMILESO=C1C(c2ccc(F)cc2)=C(c2ccc(CS(=O)O)cc2)CN1c1ccccc1
InChIInChI=1S/C23H18FNO3S/c24-19-12-10-18(11-13-19)22-21(17-8-6-16(7-9-17)15-29(27)28)14-25(23(22)26)20-4-2-1-3-5-20/h1-13H,14-15H2,(H,27,28)
InChIKeySFHPQWYUCKOVEL-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.51
Rot. Bonds5

About [4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid

[4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid (PubChem CID 70335054) has the molecular formula C23H18FNO3S and a molecular weight of 407.47 g/mol. Its IUPAC name is [4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid
PubChem CID70335054
Molecular FormulaC23H18FNO3S
Molecular Weight407.47 g/mol
Exact Mass407.10
IUPAC Name[4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid
SMILESO=C1C(c2ccc(F)cc2)=C(c2ccc(CS(=O)O)cc2)CN1c1ccccc1
InChIInChI=1S/C23H18FNO3S/c24-19-12-10-18(11-13-19)22-21(17-8-6-16(7-9-17)15-29(27)28)14-25(23(22)26)20-4-2-1-3-5-20/h1-13H,14-15H2,(H,27,28)
InChIKeySFHPQWYUCKOVEL-UHFFFAOYSA-N
XLogP4.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid
CID 70334302
1-(4-methylphenyl)-3,4-diphenyl-2H-pyrrol-5-one
CID 71190811
4-(4-fluorophenyl)-1-(4-methylsulfinylphenyl)-3-pyridin-4-yl-2H-pyrrol-5-one
CID 160588547
[4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid
CID 174470442
3-hydroxy-1-phenyl-4-(4-phenylphenyl)-2H-pyrrol-5-one
CID 67834371
[4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid
CID 174382296
[4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid
CID 174376673
1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one
CID 143036309
[4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174378593
1-(2-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-phenyl-2H-pyrrol-5-one
CID 10319221
[4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
CID 174376185
[4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid
CID 70338136

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid (CID 70335054) is [4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid is O=C1C(c2ccc(F)cc2)=C(c2ccc(CS(=O)O)cc2)CN1c1ccccc1.
What is the InChIKey of [4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid?
The InChIKey is SFHPQWYUCKOVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO3S/c24-19-12-10-18(11-13-19)22-21(17-8-6-16(7-9-17)15-29(27)28)14-25(23(22)26)20-4-2-1-3-5-20/h1-13H,14-15H2,(H,27,28).
What are the key properties of [4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid?
[4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid has a molecular weight of 407.47 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 70335054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).