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

C28H24O6S — CID 3985070

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C28H24O6S/c29-24(20-12-10-19(11-13-20)18-6-2-1-3-7-18)17-34-28(31)21-14-15-23-26(16-21)35(32,33)25-9-5-4-8-22(25)27(23)30/h4-5,8-16,18H,1-3,6-7,17H2
InChIKeyQUSURXCIJAAUGQ-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.15
Rot. Bonds5

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

[2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 3985070) has the molecular formula C28H24O6S and a molecular weight of 488.56 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID3985070
Molecular FormulaC28H24O6S
Molecular Weight488.56 g/mol
Exact Mass488.13
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C28H24O6S/c29-24(20-12-10-19(11-13-20)18-6-2-1-3-7-18)17-34-28(31)21-14-15-23-26(16-21)35(32,33)25-9-5-4-8-22(25)27(23)30/h4-5,8-16,18H,1-3,6-7,17H2
InChIKeyQUSURXCIJAAUGQ-UHFFFAOYSA-N
XLogP5.15
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2715298
cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 17469972
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2361420
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 4673675
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-chlorobenzoate
CID 1327389
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2640568
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921
[2-(4-cyclohexylphenyl)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676785
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidobenzoate
CID 18206257
N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate
CID 2308596

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 3985070) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is QUSURXCIJAAUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O6S/c29-24(20-12-10-19(11-13-20)18-6-2-1-3-7-18)17-34-28(31)21-14-15-23-26(16-21)35(32,33)25-9-5-4-8-22(25)27(23)30/h4-5,8-16,18H,1-3,6-7,17H2.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 488.56 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 3985070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).