[8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate

C27H24F8O3S — CID 146391108

About [8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate

[8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate (PubChem CID 146391108) has the molecular formula C27H24F8O3S and a molecular weight of 580.54 g/mol. Its IUPAC name is [8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate.

Molecular Properties

• Compound Name: [8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate
• PubChem CID: 146391108
• Molecular Formula: C27H24F8O3S
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.13
• IUPAC Name: [8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate
• SMILES: C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccccc3CC)sc2c1
• InChI: InChI=1S/C27H24F8O3S/c1-3-17-7-5-6-8-20(17)22-15-18-9-10-19(16-21(18)39-22)37-13-11-24(28,29)26(32,33)27(34,35)25(30,31)12-14-38-23(36)4-2/h4-10,15-16H,2-3,11-14H2,1H3
• InChIKey: UHFRKYCOERKQQH-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate?

The IUPAC name of [8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate (CID 146391108) is [8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate.

What is the SMILES notation for [8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate?

The canonical SMILES for [8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate is C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccccc3CC)sc2c1.

What is the InChIKey of [8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate?

The InChIKey is UHFRKYCOERKQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F8O3S/c1-3-17-7-5-6-8-20(17)22-15-18-9-10-19(16-21(18)39-22)37-13-11-24(28,29)26(32,33)27(34,35)25(30,31)12-14-38-23(36)4-2/h4-10,15-16H,2-3,11-14H2,1H3.

What are the key properties of [8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate?

[8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate has a molecular weight of 580.54 g/mol, XLogP of 8.56, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate is sourced from PubChem (CID 146391108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).