[2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C22H14FNO6S — CID 2098226

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H14FNO6S/c23-14-6-8-15(9-7-14)24-20(25)12-30-22(27)13-5-10-17-19(11-13)31(28,29)18-4-2-1-3-16(18)21(17)26/h1-11H,12H2,(H,24,25)
InChIKeyNUZOALYRYOWKNI-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.00
Rot. Bonds4

About [2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 2098226) has the molecular formula C22H14FNO6S and a molecular weight of 439.42 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID2098226
Molecular FormulaC22H14FNO6S
Molecular Weight439.42 g/mol
Exact Mass439.05
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H14FNO6S/c23-14-6-8-15(9-7-14)24-20(25)12-30-22(27)13-5-10-17-19(11-13)31(28,29)18-4-2-1-3-16(18)21(17)26/h1-11H,12H2,(H,24,25)
InChIKeyNUZOALYRYOWKNI-UHFFFAOYSA-N
XLogP3.00
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 2098226) is [2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is NUZOALYRYOWKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FNO6S/c23-14-6-8-15(9-7-14)24-20(25)12-30-22(27)13-5-10-17-19(11-13)31(28,29)18-4-2-1-3-16(18)21(17)26/h1-11H,12H2,(H,24,25).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 439.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 2098226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).