4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid

C11H13Cl3NO5PS — CID 102063857

IUPAC4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid
SMILESCCOP(=S)(OCCCC(=O)O)Oc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H13Cl3NO5PS/c1-2-18-21(22,19-5-3-4-9(16)17)20-11-8(13)6-7(12)10(14)15-11/h6H,2-5H2,1H3,(H,16,17)
InChIKeyUCUQEGGTUGPCGI-UHFFFAOYSA-N
MW408.63 g/mol
LogP4.56
Rot. Bonds9

About 4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid

4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid (PubChem CID 102063857) has the molecular formula C11H13Cl3NO5PS and a molecular weight of 408.63 g/mol. Its IUPAC name is 4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid.

Molecular Properties

Compound Name4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid
PubChem CID102063857
Molecular FormulaC11H13Cl3NO5PS
Molecular Weight408.63 g/mol
Exact Mass406.93
IUPAC Name4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid
SMILESCCOP(=S)(OCCCC(=O)O)Oc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H13Cl3NO5PS/c1-2-18-21(22,19-5-3-4-9(16)17)20-11-8(13)6-7(12)10(14)15-11/h6H,2-5H2,1H3,(H,16,17)
InChIKeyUCUQEGGTUGPCGI-UHFFFAOYSA-N
XLogP4.56
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid?
The IUPAC name of 4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid (CID 102063857) is 4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid.
What is the SMILES notation for 4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid?
The canonical SMILES for 4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid is CCOP(=S)(OCCCC(=O)O)Oc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid?
The InChIKey is UCUQEGGTUGPCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3NO5PS/c1-2-18-21(22,19-5-3-4-9(16)17)20-11-8(13)6-7(12)10(14)15-11/h6H,2-5H2,1H3,(H,16,17).
What are the key properties of 4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid?
4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid has a molecular weight of 408.63 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethoxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid is sourced from PubChem (CID 102063857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).