2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid

C17H19O5PS — CID 122231094

IUPAC2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid
SMILESCCOP(=O)(OCC)/C(=C/c1cccs1)c1ccccc1C(=O)O
InChIInChI=1S/C17H19O5PS/c1-3-21-23(20,22-4-2)16(12-13-8-7-11-24-13)14-9-5-6-10-15(14)17(18)19/h5-12H,3-4H2,1-2H3,(H,18,19)/b16-12+
InChIKeyBCBFNZZVHVTDAP-FOWTUZBSSA-N
MW366.38 g/mol
LogP5.21
Rot. Bonds8

About 2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid

2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid (PubChem CID 122231094) has the molecular formula C17H19O5PS and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid
PubChem CID122231094
Molecular FormulaC17H19O5PS
Molecular Weight366.38 g/mol
Exact Mass366.07
IUPAC Name2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid
SMILESCCOP(=O)(OCC)/C(=C/c1cccs1)c1ccccc1C(=O)O
InChIInChI=1S/C17H19O5PS/c1-3-21-23(20,22-4-2)16(12-13-8-7-11-24-13)14-9-5-6-10-15(14)17(18)19/h5-12H,3-4H2,1-2H3,(H,18,19)/b16-12+
InChIKeyBCBFNZZVHVTDAP-FOWTUZBSSA-N
XLogP5.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.38
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid?
The IUPAC name of 2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid (CID 122231094) is 2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid.
What is the SMILES notation for 2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid?
The canonical SMILES for 2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid is CCOP(=O)(OCC)/C(=C/c1cccs1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid?
The InChIKey is BCBFNZZVHVTDAP-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H19O5PS/c1-3-21-23(20,22-4-2)16(12-13-8-7-11-24-13)14-9-5-6-10-15(14)17(18)19/h5-12H,3-4H2,1-2H3,(H,18,19)/b16-12+.
What are the key properties of 2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid?
2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid has a molecular weight of 366.38 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-diethoxyphosphoryl-2-thiophen-2-ylethenyl]benzoic acid is sourced from PubChem (CID 122231094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).