(2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate

C23H16FNO5S — CID 175382108

IUPAC(2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate
SMILESO=C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1OS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C23H16FNO5S/c24-19-13-11-16(12-14-19)15-31(28,29)30-25-22(26)20(17-7-3-1-4-8-17)21(23(25)27)18-9-5-2-6-10-18/h1-14H,15H2
InChIKeyHQAZGGBFTKWJJK-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.57
Rot. Bonds6

About (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate

(2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate (PubChem CID 175382108) has the molecular formula C23H16FNO5S and a molecular weight of 437.45 g/mol. Its IUPAC name is (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate.

Molecular Properties

Compound Name(2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate
PubChem CID175382108
Molecular FormulaC23H16FNO5S
Molecular Weight437.45 g/mol
Exact Mass437.07
IUPAC Name(2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate
SMILESO=C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1OS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C23H16FNO5S/c24-19-13-11-16(12-14-19)15-31(28,29)30-25-22(26)20(17-7-3-1-4-8-17)21(23(25)27)18-9-5-2-6-10-18/h1-14H,15H2
InChIKeyHQAZGGBFTKWJJK-UHFFFAOYSA-N
XLogP3.57
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate?
The IUPAC name of (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate (CID 175382108) is (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate.
What is the SMILES notation for (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate?
The canonical SMILES for (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate is O=C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1OS(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate?
The InChIKey is HQAZGGBFTKWJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO5S/c24-19-13-11-16(12-14-19)15-31(28,29)30-25-22(26)20(17-7-3-1-4-8-17)21(23(25)27)18-9-5-2-6-10-18/h1-14H,15H2.
What are the key properties of (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate?
(2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate has a molecular weight of 437.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate is sourced from PubChem (CID 175382108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).