(2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate

C₂₀H₁₄F₅O₆PS — CID 156858548

About (2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate

(2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate (PubChem CID 156858548) has the molecular formula C₂₀H₁₄F₅O₆PS and a molecular weight of 508.36 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate
• PubChem CID: 156858548
• Molecular Formula: C₂₀H₁₄F₅O₆PS
• Molecular Weight: 508.36 g/mol
• Exact Mass: 508.02
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate
• SMILES: CCOP(=O)(OCC)C(=O)c1ccc2sc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2c1
• InChI: InChI=1S/C20H14F5O6PS/c1-3-29-32(28,30-4-2)20(27)9-5-6-11-10(7-9)8-12(33-11)19(26)31-18-16(24)14(22)13(21)15(23)17(18)25/h5-8H,3-4H2,1-2H3
• InChIKey: QLMOLBRPQDEQCY-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 78.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.36
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate (CID 156858548) is (2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate is CCOP(=O)(OCC)C(=O)c1ccc2sc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2c1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate?

The InChIKey is QLMOLBRPQDEQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5O6PS/c1-3-29-32(28,30-4-2)20(27)9-5-6-11-10(7-9)8-12(33-11)19(26)31-18-16(24)14(22)13(21)15(23)17(18)25/h5-8H,3-4H2,1-2H3.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate has a molecular weight of 508.36 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 156858548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156858548 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.