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

C22H13ClO6S — CID 2715298

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H13ClO6S/c23-15-8-5-13(6-9-15)18(24)12-29-22(26)14-7-10-17-20(11-14)30(27,28)19-4-2-1-3-16(19)21(17)25/h1-11H,12H2
InChIKeyUKHKVEJCTPXFLC-UHFFFAOYSA-N
MW440.86 g/mol
LogP3.76
Rot. Bonds4

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

[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 2715298) has the molecular formula C22H13ClO6S and a molecular weight of 440.86 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID2715298
Molecular FormulaC22H13ClO6S
Molecular Weight440.86 g/mol
Exact Mass440.01
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H13ClO6S/c23-15-8-5-13(6-9-15)18(24)12-29-22(26)14-7-10-17-20(11-14)30(27,28)19-4-2-1-3-16(19)21(17)25/h1-11H,12H2
InChIKeyUKHKVEJCTPXFLC-UHFFFAOYSA-N
XLogP3.76
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate
CID 2308596
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
[2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3985070
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4993144
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2640568
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854513
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855818
[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854474
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-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3452572
[2-(4-tert-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2380704

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 2715298) is [2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is UKHKVEJCTPXFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClO6S/c23-15-8-5-13(6-9-15)18(24)12-29-22(26)14-7-10-17-20(11-14)30(27,28)19-4-2-1-3-16(19)21(17)25/h1-11H,12H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 440.86 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 2715298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).