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

C23H18FNO3S — CID 70334302

IUPAC[4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid
SMILESO=C1C(c2ccccc2)=C(c2ccc(CS(=O)O)cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C23H18FNO3S/c24-19-10-12-20(13-11-19)25-14-21(17-8-6-16(7-9-17)15-29(27)28)22(23(25)26)18-4-2-1-3-5-18/h1-13H,14-15H2,(H,27,28)
InChIKeyHSEZZAJXBQNKGD-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.51
Rot. Bonds5

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

[4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid (PubChem CID 70334302) has the molecular formula C23H18FNO3S and a molecular weight of 407.47 g/mol. Its IUPAC name is [4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid
PubChem CID70334302
Molecular FormulaC23H18FNO3S
Molecular Weight407.47 g/mol
Exact Mass407.10
IUPAC Name[4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid
SMILESO=C1C(c2ccccc2)=C(c2ccc(CS(=O)O)cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C23H18FNO3S/c24-19-10-12-20(13-11-19)25-14-21(17-8-6-16(7-9-17)15-29(27)28)22(23(25)26)18-4-2-1-3-5-18/h1-13H,14-15H2,(H,27,28)
InChIKeyHSEZZAJXBQNKGD-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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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid (CID 70334302) is [4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid is O=C1C(c2ccccc2)=C(c2ccc(CS(=O)O)cc2)CN1c1ccc(F)cc1.
What is the InChIKey of [4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid?
The InChIKey is HSEZZAJXBQNKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO3S/c24-19-10-12-20(13-11-19)25-14-21(17-8-6-16(7-9-17)15-29(27)28)22(23(25)26)18-4-2-1-3-5-18/h1-13H,14-15H2,(H,27,28).
What are the key properties of [4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid?
[4-[1-(4-fluorophenyl)-5-oxo-4-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-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 70334302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).