[diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate

C15H17F6O7PS — CID 134878587

IUPAC[diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate
SMILESCCOP(=O)(CS(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)c1ccccc1)OCC
InChIInChI=1S/C15H17F6O7PS/c1-3-25-29(24,26-4-2)10-30(11-8-6-5-7-9-11,27-12(22)14(16,17)18)28-13(23)15(19,20)21/h5-9H,3-4,10H2,1-2H3
InChIKeyOWNDLULJVABGAA-UHFFFAOYSA-N
MW486.32 g/mol
LogP5.11
Rot. Bonds9

About [diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate

[diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate (PubChem CID 134878587) has the molecular formula C15H17F6O7PS and a molecular weight of 486.32 g/mol. Its IUPAC name is [diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate
PubChem CID134878587
Molecular FormulaC15H17F6O7PS
Molecular Weight486.32 g/mol
Exact Mass486.03
IUPAC Name[diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate
SMILESCCOP(=O)(CS(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)c1ccccc1)OCC
InChIInChI=1S/C15H17F6O7PS/c1-3-25-29(24,26-4-2)10-30(11-8-6-5-7-9-11,27-12(22)14(16,17)18)28-13(23)15(19,20)21/h5-9H,3-4,10H2,1-2H3
InChIKeyOWNDLULJVABGAA-UHFFFAOYSA-N
XLogP5.11
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.32
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid
CID 54283121
5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one
CID 71696960
ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate
CID 15685356
2-diethoxyphosphoryl-N-phenylacetamide
CID 12520780
[benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate
CID 154620403
(3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene
CID 15305264
diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate
CID 10343405
N-diethoxyphosphoryl-1,1,1-trifluoro-N-phenylmethanesulfonamide
CID 10498785
[3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene
CID 174954785
[(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate
CID 10548241
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 4-diethoxyphosphoryl-3-phenylbutanoate
CID 50906118

Frequently Asked Questions

What is the IUPAC name of [diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate (CID 134878587) is [diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate is CCOP(=O)(CS(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)c1ccccc1)OCC.
What is the InChIKey of [diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate?
The InChIKey is OWNDLULJVABGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F6O7PS/c1-3-25-29(24,26-4-2)10-30(11-8-6-5-7-9-11,27-12(22)14(16,17)18)28-13(23)15(19,20)21/h5-9H,3-4,10H2,1-2H3.
What are the key properties of [diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate?
[diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate has a molecular weight of 486.32 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134878587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).