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

C22H16O5S — CID 2447972

IUPAC(3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCCc1cccc(OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C22H16O5S/c1-2-14-6-5-7-16(12-14)27-22(24)15-10-11-18-20(13-15)28(25,26)19-9-4-3-8-17(19)21(18)23/h3-13H,2H2,1H3
InChIKeyUCFQXQSZDZPPLC-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.85
Rot. Bonds3

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

(3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 2447972) has the molecular formula C22H16O5S and a molecular weight of 392.43 g/mol. Its IUPAC name is (3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name(3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID2447972
Molecular FormulaC22H16O5S
Molecular Weight392.43 g/mol
Exact Mass392.07
IUPAC Name(3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCCc1cccc(OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C22H16O5S/c1-2-14-6-5-7-16(12-14)27-22(24)15-10-11-18-20(13-15)28(25,26)19-9-4-3-8-17(19)21(18)23/h3-13H,2H2,1H3
InChIKeyUCFQXQSZDZPPLC-UHFFFAOYSA-N
XLogP3.85
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 8840182
(3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 9097303
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
(4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2443251
2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride
CID 53351147
cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 17469972
3-(4-methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605
[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2715298
[2-(4-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2419825
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2361420
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854474

Frequently Asked Questions

What is the IUPAC name of (3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of (3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate (CID 2447972) is (3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for (3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for (3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate is CCc1cccc(OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1.
What is the InChIKey of (3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is UCFQXQSZDZPPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5S/c1-2-14-6-5-7-16(12-14)27-22(24)15-10-11-18-20(13-15)28(25,26)19-9-4-3-8-17(19)21(18)23/h3-13H,2H2,1H3.
What are the key properties of (3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
(3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 2447972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).