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

C9H9Cl3NO5PS — CID 166784620

IUPAC4-[hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid
SMILESO=C(O)CCCOP(O)(=S)Oc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H9Cl3NO5PS/c10-5-4-6(11)9(13-8(5)12)18-19(16,20)17-3-1-2-7(14)15/h4H,1-3H2,(H,14,15)(H,16,20)
InChIKeyBNXKBMDPYHTFNL-UHFFFAOYSA-N
MW380.57 g/mol
LogP3.52
Rot. Bonds7

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

4-[hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid (PubChem CID 166784620) has the molecular formula C9H9Cl3NO5PS and a molecular weight of 380.57 g/mol. Its IUPAC name is 4-[hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid.

Molecular Properties

Compound Name4-[hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid
PubChem CID166784620
Molecular FormulaC9H9Cl3NO5PS
Molecular Weight380.57 g/mol
Exact Mass378.90
IUPAC Name4-[hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid
SMILESO=C(O)CCCOP(O)(=S)Oc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H9Cl3NO5PS/c10-5-4-6(11)9(13-8(5)12)18-19(16,20)17-3-1-2-7(14)15/h4H,1-3H2,(H,14,15)(H,16,20)
InChIKeyBNXKBMDPYHTFNL-UHFFFAOYSA-N
XLogP3.52
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid?
The IUPAC name of 4-[hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid (CID 166784620) is 4-[hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid.
What is the SMILES notation for 4-[hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid?
The canonical SMILES for 4-[hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid is O=C(O)CCCOP(O)(=S)Oc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 4-[hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid?
The InChIKey is BNXKBMDPYHTFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3NO5PS/c10-5-4-6(11)9(13-8(5)12)18-19(16,20)17-3-1-2-7(14)15/h4H,1-3H2,(H,14,15)(H,16,20).
What are the key properties of 4-[hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid?
4-[hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid has a molecular weight of 380.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]oxybutanoic acid is sourced from PubChem (CID 166784620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).