diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid

C13H17Cl3NO9PS — CID 175194272

IUPACdiethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid
SMILESCCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H11Cl3NO3PS.C4H6O6/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9;5-1(3(7)8)2(6)4(9)10/h5H,3-4H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyYRKQDUUOQLWPFY-UHFFFAOYSA-N
MW500.68 g/mol
LogP2.60
Rot. Bonds9

About diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid

diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid (PubChem CID 175194272) has the molecular formula C13H17Cl3NO9PS and a molecular weight of 500.68 g/mol. Its IUPAC name is diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Namediethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid
PubChem CID175194272
Molecular FormulaC13H17Cl3NO9PS
Molecular Weight500.68 g/mol
Exact Mass498.94
IUPAC Namediethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid
SMILESCCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H11Cl3NO3PS.C4H6O6/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9;5-1(3(7)8)2(6)4(9)10/h5H,3-4H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyYRKQDUUOQLWPFY-UHFFFAOYSA-N
XLogP2.60
TPSA155.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid?
The IUPAC name of diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid (CID 175194272) is diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid?
The canonical SMILES for diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid is CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid?
The InChIKey is YRKQDUUOQLWPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3NO3PS.C4H6O6/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9;5-1(3(7)8)2(6)4(9)10/h5H,3-4H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid?
diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid has a molecular weight of 500.68 g/mol, XLogP of 2.60, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 175194272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).