(3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate

C22H16O5S — CID 9097303

IUPAC(3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1C
InChIInChI=1S/C22H16O5S/c1-13-7-9-16(11-14(13)2)27-22(24)15-8-10-18-20(12-15)28(25,26)19-6-4-3-5-17(19)21(18)23/h3-12H,1-2H3
InChIKeyXLISFNOHLHMWHJ-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.90
Rot. Bonds2

About (3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate

(3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 9097303) has the molecular formula C22H16O5S and a molecular weight of 392.43 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID9097303
Molecular FormulaC22H16O5S
Molecular Weight392.43 g/mol
Exact Mass392.07
IUPAC Name(3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1C
InChIInChI=1S/C22H16O5S/c1-13-7-9-16(11-14(13)2)27-22(24)15-8-10-18-20(12-15)28(25,26)19-6-4-3-5-17(19)21(18)23/h3-12H,1-2H3
InChIKeyXLISFNOHLHMWHJ-UHFFFAOYSA-N
XLogP3.90
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.90
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-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 2447972
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
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
(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-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854474
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 3299798

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate (CID 9097303) is (3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate is Cc1ccc(OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is XLISFNOHLHMWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5S/c1-13-7-9-16(11-14(13)2)27-22(24)15-8-10-18-20(12-15)28(25,26)19-6-4-3-5-17(19)21(18)23/h3-12H,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
(3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 9097303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).