6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione

C22H16F3NO4S2 — CID 129270771

IUPAC6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(SCCOCc4ccccc4)ccc(c23)C(=O)N1OSC(F)(F)F
InChIInChI=1S/C22H16F3NO4S2/c23-22(24,25)32-30-26-20(27)16-8-4-7-15-18(10-9-17(19(15)16)21(26)28)31-12-11-29-13-14-5-2-1-3-6-14/h1-10H,11-13H2
InChIKeyUIYOOBVPTGSYTR-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.84
Rot. Bonds8

About 6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione

6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione (PubChem CID 129270771) has the molecular formula C22H16F3NO4S2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
PubChem CID129270771
Molecular FormulaC22H16F3NO4S2
Molecular Weight479.50 g/mol
Exact Mass479.05
IUPAC Name6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(SCCOCc4ccccc4)ccc(c23)C(=O)N1OSC(F)(F)F
InChIInChI=1S/C22H16F3NO4S2/c23-22(24,25)32-30-26-20(27)16-8-4-7-15-18(10-9-17(19(15)16)21(26)28)31-12-11-29-13-14-5-2-1-3-6-14/h1-10H,11-13H2
InChIKeyUIYOOBVPTGSYTR-UHFFFAOYSA-N
XLogP5.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione (CID 129270771) is 6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(SCCOCc4ccccc4)ccc(c23)C(=O)N1OSC(F)(F)F.
What is the InChIKey of 6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
The InChIKey is UIYOOBVPTGSYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO4S2/c23-22(24,25)32-30-26-20(27)16-8-4-7-15-18(10-9-17(19(15)16)21(26)28)31-12-11-29-13-14-5-2-1-3-6-14/h1-10H,11-13H2.
What are the key properties of 6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione has a molecular weight of 479.50 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 129270771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).