(3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate

C22H14O6S — CID 8840182

IUPAC(3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCC(=O)c1cccc(OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C22H14O6S/c1-13(23)14-5-4-6-16(11-14)28-22(25)15-9-10-18-20(12-15)29(26,27)19-8-3-2-7-17(19)21(18)24/h2-12H,1H3
InChIKeyYFNZVDKLNZREHB-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.49
Rot. Bonds3

About (3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate

(3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 8840182) has the molecular formula C22H14O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is (3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name(3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID8840182
Molecular FormulaC22H14O6S
Molecular Weight406.42 g/mol
Exact Mass406.05
IUPAC Name(3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCC(=O)c1cccc(OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C22H14O6S/c1-13(23)14-5-4-6-16(11-14)28-22(25)15-9-10-18-20(12-15)29(26,27)19-8-3-2-7-17(19)21(18)24/h2-12H,1H3
InChIKeyYFNZVDKLNZREHB-UHFFFAOYSA-N
XLogP3.49
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 2447972
(3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 9097303
N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7945387
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 17469972
3-(4-methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605
2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride
CID 53351147
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
(3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2527730
(4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2443251
[2-(3-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855820
[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2715298

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of (3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate (CID 8840182) is (3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for (3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for (3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate is CC(=O)c1cccc(OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1.
What is the InChIKey of (3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is YFNZVDKLNZREHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O6S/c1-13(23)14-5-4-6-16(11-14)28-22(25)15-9-10-18-20(12-15)29(26,27)19-8-3-2-7-17(19)21(18)24/h2-12H,1H3.
What are the key properties of (3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
(3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 406.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 8840182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).