3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C23H14F3NO2S — CID 110562068

IUPAC3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(Sc2ccccc2)=C(c2ccccc2)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14F3NO2S/c24-23(25,26)16-11-13-17(14-12-16)27-21(28)19(15-7-3-1-4-8-15)20(22(27)29)30-18-9-5-2-6-10-18/h1-14H
InChIKeyKNCZCDPCKSCXHG-UHFFFAOYSA-N
MW425.43 g/mol
LogP5.78
Rot. Bonds4

About 3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110562068) has the molecular formula C23H14F3NO2S and a molecular weight of 425.43 g/mol. Its IUPAC name is 3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110562068
Molecular FormulaC23H14F3NO2S
Molecular Weight425.43 g/mol
Exact Mass425.07
IUPAC Name3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(Sc2ccccc2)=C(c2ccccc2)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14F3NO2S/c24-23(25,26)16-11-13-17(14-12-16)27-21(28)19(15-7-3-1-4-8-15)20(22(27)29)30-18-9-5-2-6-10-18/h1-14H
InChIKeyKNCZCDPCKSCXHG-UHFFFAOYSA-N
XLogP5.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110562068) is 3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1C(Sc2ccccc2)=C(c2ccccc2)C(=O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is KNCZCDPCKSCXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3NO2S/c24-23(25,26)16-11-13-17(14-12-16)27-21(28)19(15-7-3-1-4-8-15)20(22(27)29)30-18-9-5-2-6-10-18/h1-14H.
What are the key properties of 3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 425.43 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110562068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).