(1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate

C16H28O7P2S — CID 11683306

IUPAC(1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC(CSc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H28O7P2S/c1-5-19-24(17,20-6-2)16(14-26-15-12-10-9-11-13-15)23-25(18,21-7-3)22-8-4/h9-13,16H,5-8,14H2,1-4H3
InChIKeyNYJLDXKNPPLLGM-UHFFFAOYSA-N
MW426.41 g/mol
LogP5.57
Rot. Bonds14

About (1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate

(1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate (PubChem CID 11683306) has the molecular formula C16H28O7P2S and a molecular weight of 426.41 g/mol. Its IUPAC name is (1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate.

Molecular Properties

Compound Name(1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate
PubChem CID11683306
Molecular FormulaC16H28O7P2S
Molecular Weight426.41 g/mol
Exact Mass426.10
IUPAC Name(1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC(CSc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H28O7P2S/c1-5-19-24(17,20-6-2)16(14-26-15-12-10-9-11-13-15)23-25(18,21-7-3)22-8-4/h9-13,16H,5-8,14H2,1-4H3
InChIKeyNYJLDXKNPPLLGM-UHFFFAOYSA-N
XLogP5.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.41
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate?
The IUPAC name of (1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate (CID 11683306) is (1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate.
What is the SMILES notation for (1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate?
The canonical SMILES for (1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate is CCOP(=O)(OCC)OC(CSc1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of (1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate?
The InChIKey is NYJLDXKNPPLLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O7P2S/c1-5-19-24(17,20-6-2)16(14-26-15-12-10-9-11-13-15)23-25(18,21-7-3)22-8-4/h9-13,16H,5-8,14H2,1-4H3.
What are the key properties of (1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate?
(1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate has a molecular weight of 426.41 g/mol, XLogP of 5.57, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate is sourced from PubChem (CID 11683306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).