(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate

C17H12O7S — CID 16568626

IUPAC(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCOC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12O7S/c1-23-15(18)9-24-17(20)10-6-7-12-14(8-10)25(21,22)13-5-3-2-4-11(13)16(12)19/h2-8H,9H2,1H3
InChIKeyAOOXEJDWUBLSOF-UHFFFAOYSA-N
MW360.34 g/mol
LogP1.39
Rot. Bonds3

About (2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate

(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 16568626) has the molecular formula C17H12O7S and a molecular weight of 360.34 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID16568626
Molecular FormulaC17H12O7S
Molecular Weight360.34 g/mol
Exact Mass360.03
IUPAC Name(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCOC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12O7S/c1-23-15(18)9-24-17(20)10-6-7-12-14(8-10)25(21,22)13-5-3-2-4-11(13)16(12)19/h2-8H,9H2,1H3
InChIKeyAOOXEJDWUBLSOF-UHFFFAOYSA-N
XLogP1.39
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

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Related Compounds

(4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2443251
[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854474
[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2715298
[2-(4-tert-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2380704
[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3452572
2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride
CID 53351147
[2-(3-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855820
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855818
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2361420
[2-(4-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2419825
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2640568
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4993144

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of (2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate (CID 16568626) is (2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate is COC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of (2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is AOOXEJDWUBLSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O7S/c1-23-15(18)9-24-17(20)10-6-7-12-14(8-10)25(21,22)13-5-3-2-4-11(13)16(12)19/h2-8H,9H2,1H3.
What are the key properties of (2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate?
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 360.34 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 16568626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).