[[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid

C15H19F3NO7PS — CID 54284133

IUPAC[[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid
SMILESCCOC(=O)CN(C(=O)C(F)(F)F)C(Oc1ccccc1)P(=O)(O)OSCC
InChIInChI=1S/C15H19F3NO7PS/c1-3-24-12(20)10-19(13(21)15(16,17)18)14(27(22,23)26-28-4-2)25-11-8-6-5-7-9-11/h5-9,14H,3-4,10H2,1-2H3,(H,22,23)
InChIKeyRSXASIVKSFHOBA-UHFFFAOYSA-N
MW445.35 g/mol
LogP3.17
Rot. Bonds10

About [[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid

[[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid (PubChem CID 54284133) has the molecular formula C15H19F3NO7PS and a molecular weight of 445.35 g/mol. Its IUPAC name is [[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid.

Molecular Properties

Compound Name[[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid
PubChem CID54284133
Molecular FormulaC15H19F3NO7PS
Molecular Weight445.35 g/mol
Exact Mass445.06
IUPAC Name[[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid
SMILESCCOC(=O)CN(C(=O)C(F)(F)F)C(Oc1ccccc1)P(=O)(O)OSCC
InChIInChI=1S/C15H19F3NO7PS/c1-3-24-12(20)10-19(13(21)15(16,17)18)14(27(22,23)26-28-4-2)25-11-8-6-5-7-9-11/h5-9,14H,3-4,10H2,1-2H3,(H,22,23)
InChIKeyRSXASIVKSFHOBA-UHFFFAOYSA-N
XLogP3.17
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid
CID 88775931
diethyl 2-phenoxybutanedioate
CID 72766015
ethyl 2-[3-phenylprop-2-ynoyl(propan-2-yl)amino]acetate
CID 61021309
2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 88760349
ethyl 2-fluoro-2-(4-phenoxyphenoxy)acetate
CID 79361865
ethyl 5,5-difluoro-5-phenylpentanoate
CID 132538459
ethyl 2-[benzyl(phenoxycarbonyl)amino]acetate
CID 163811694
ethyl 2-[cyclopropyl(phenoxycarbonyl)amino]acetate
CID 54979510
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate
CID 59941162
[[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid
CID 54030377
ethyl 3-ethylsulfanyl-3-phenylpropanoate
CID 12663216

Frequently Asked Questions

What is the IUPAC name of [[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid?
The IUPAC name of [[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid (CID 54284133) is [[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid.
What is the SMILES notation for [[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid?
The canonical SMILES for [[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid is CCOC(=O)CN(C(=O)C(F)(F)F)C(Oc1ccccc1)P(=O)(O)OSCC.
What is the InChIKey of [[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid?
The InChIKey is RSXASIVKSFHOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3NO7PS/c1-3-24-12(20)10-19(13(21)15(16,17)18)14(27(22,23)26-28-4-2)25-11-8-6-5-7-9-11/h5-9,14H,3-4,10H2,1-2H3,(H,22,23).
What are the key properties of [[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid?
[[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid has a molecular weight of 445.35 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid is sourced from PubChem (CID 54284133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).