[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate

C12H11F3N2O5S — CID 7132057

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCC(F)(F)F
InChIInChI=1S/C12H11F3N2O5S/c13-12(14,15)7-16-10(18)5-22-11(19)6-23-9-3-1-8(2-4-9)17(20)21/h1-4H,5-7H2,(H,16,18)
InChIKeyWTWJZZJZRZXAGE-UHFFFAOYSA-N
MW352.29 g/mol
LogP1.91
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132057) has the molecular formula C12H11F3N2O5S and a molecular weight of 352.29 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132057
Molecular FormulaC12H11F3N2O5S
Molecular Weight352.29 g/mol
Exact Mass352.03
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCC(F)(F)F
InChIInChI=1S/C12H11F3N2O5S/c13-12(14,15)7-16-10(18)5-22-11(19)6-23-9-3-1-8(2-4-9)17(20)21/h1-4H,5-7H2,(H,16,18)
InChIKeyWTWJZZJZRZXAGE-UHFFFAOYSA-N
XLogP1.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132057) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is WTWJZZJZRZXAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O5S/c13-12(14,15)7-16-10(18)5-22-11(19)6-23-9-3-1-8(2-4-9)17(20)21/h1-4H,5-7H2,(H,16,18).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 352.29 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).