Phosphorothioic acid, O,O-diethyl O-(6-(2,4,6-trichlorophenoxy)-3-pyridazinyl) ester

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Basic information

CAS: 53605-18-8
Standard SMILES: CCOP(=S)(OCC)Oc1ccc(Oc2c(Cl)cc(Cl)cc2Cl)nn1
InChIKey: SNZVMUXUNQVOJV-UHFFFAOYSA-N
Molecular formula: C14H14Cl3N2O4PS
Average molar mass: 443.7 g/mol
Monoisotopic mass: 441.947748

Names & identifiers

Preferred name: Phosphorothioic acid, O,O-diethyl O-(6-(2,4,6-trichlorophenoxy)-3-pyridazinyl) ester
IUPAC: diethoxy-sulfanylidene-[6-(2,4,6-trichlorophenoxy)pyridazin-3-yl]oxy-λ5-phosphane

Names & synonyms

BRN 0859233Phosphorothioic acid, O,O-diethyl O-(6-(2,4,6-trichlorophenoxy)-3-pyridazinyl) ester53605-18-8DTXSID30201841O,O-Diethyl O-(6-(2,4,6-trichlorophenoxy)-3-pyridazinyl) phosphorothioateRefChem:371284DTXCID60124332O,O-Diethyl O-[6-(2,4,6-trichlorophenoxy)pyridazin-3-yl] phosphorothioate

Database identifiers

CAS: 53605-18-8
PubChem CID: 198310
DTXSID: DTXSID30201841

Properties

Computed structural properties

XLogP: 5.8
Topological polar surface area: 94.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 25
Formal charge: 0
Complexity: 446

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Compound notes

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