[4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate

C21H12FNO6S — CID 56587241

IUPAC[4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate
SMILESO=C(c1ccc(F)cc1)c1ccc(OS(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C21H12FNO6S/c22-14-5-1-12(2-6-14)19(24)13-3-7-15(8-4-13)29-30(27,28)16-9-10-17-18(11-16)21(26)23-20(17)25/h1-11H,(H,23,25,26)
InChIKeyAGAJBMLCFGWPPO-UHFFFAOYSA-N
MW425.39 g/mol
LogP2.71
Rot. Bonds5

About [4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate

[4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate (PubChem CID 56587241) has the molecular formula C21H12FNO6S and a molecular weight of 425.39 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate
PubChem CID56587241
Molecular FormulaC21H12FNO6S
Molecular Weight425.39 g/mol
Exact Mass425.04
IUPAC Name[4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate
SMILESO=C(c1ccc(F)cc1)c1ccc(OS(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C21H12FNO6S/c22-14-5-1-12(2-6-14)19(24)13-3-7-15(8-4-13)29-30(27,28)16-9-10-17-18(11-16)21(26)23-20(17)25/h1-11H,(H,23,25,26)
InChIKeyAGAJBMLCFGWPPO-UHFFFAOYSA-N
XLogP2.71
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate?
The IUPAC name of [4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate (CID 56587241) is [4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate.
What is the SMILES notation for [4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate?
The canonical SMILES for [4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate is O=C(c1ccc(F)cc1)c1ccc(OS(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cc1.
What is the InChIKey of [4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate?
The InChIKey is AGAJBMLCFGWPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12FNO6S/c22-14-5-1-12(2-6-14)19(24)13-3-7-15(8-4-13)29-30(27,28)16-9-10-17-18(11-16)21(26)23-20(17)25/h1-11H,(H,23,25,26).
What are the key properties of [4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate?
[4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate has a molecular weight of 425.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)phenyl] 1,3-dioxoisoindole-5-sulfonate is sourced from PubChem (CID 56587241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).