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

C20H14F5O6PS — CID 156858548

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate
SMILESCCOP(=O)(OCC)C(=O)c1ccc2sc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2c1
InChIInChI=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
InChIKeyQLMOLBRPQDEQCY-UHFFFAOYSA-N
MW508.36 g/mol
LogP6.22
Rot. Bonds8

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 CID156858548
Molecular FormulaC20H14F5O6PS
Molecular Weight508.36 g/mol
Exact Mass508.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate
SMILESCCOP(=O)(OCC)C(=O)c1ccc2sc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2c1
InChIInChI=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
InChIKeyQLMOLBRPQDEQCY-UHFFFAOYSA-N
XLogP6.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.36
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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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).