[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C18H12F3NO6S — CID 4040775

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NCC(F)(F)F
InChIInChI=1S/C18H12F3NO6S/c19-18(20,21)9-22-15(23)8-28-17(25)10-5-6-12-14(7-10)29(26,27)13-4-2-1-3-11(13)16(12)24/h1-7H,8-9H2,(H,22,23)
InChIKeyVLANVPVEXLHYBA-UHFFFAOYSA-N
MW427.36 g/mol
LogP1.90
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 4040775) has the molecular formula C18H12F3NO6S and a molecular weight of 427.36 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID4040775
Molecular FormulaC18H12F3NO6S
Molecular Weight427.36 g/mol
Exact Mass427.03
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NCC(F)(F)F
InChIInChI=1S/C18H12F3NO6S/c19-18(20,21)9-22-15(23)8-28-17(25)10-5-6-12-14(7-10)29(26,27)13-4-2-1-3-11(13)16(12)24/h1-7H,8-9H2,(H,22,23)
InChIKeyVLANVPVEXLHYBA-UHFFFAOYSA-N
XLogP1.90
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 4040775) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate is O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is VLANVPVEXLHYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO6S/c19-18(20,21)9-22-15(23)8-28-17(25)10-5-6-12-14(7-10)29(26,27)13-4-2-1-3-11(13)16(12)24/h1-7H,8-9H2,(H,22,23).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 427.36 g/mol, XLogP of 1.90, 4 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] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 4040775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).