(3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate

C26H22O6S — CID 2527730

IUPAC(3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCC(=O)c1c(C)cc(C)c(COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1C
InChIInChI=1S/C26H22O6S/c1-14-11-15(2)24(17(4)27)16(3)21(14)13-32-26(29)18-9-10-20-23(12-18)33(30,31)22-8-6-5-7-19(22)25(20)28/h5-12H,13H2,1-4H3
InChIKeyILTOCOMXLRHJPK-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.55
Rot. Bonds4

About (3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate

(3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 2527730) has the molecular formula C26H22O6S and a molecular weight of 462.52 g/mol. Its IUPAC name is (3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name(3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID2527730
Molecular FormulaC26H22O6S
Molecular Weight462.52 g/mol
Exact Mass462.11
IUPAC Name(3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCC(=O)c1c(C)cc(C)c(COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1C
InChIInChI=1S/C26H22O6S/c1-14-11-15(2)24(17(4)27)16(3)21(14)13-32-26(29)18-9-10-20-23(12-18)33(30,31)22-8-6-5-7-19(22)25(20)28/h5-12H,13H2,1-4H3
InChIKeyILTOCOMXLRHJPK-UHFFFAOYSA-N
XLogP4.55
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

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Related Compounds

(4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2443251
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 3299798
2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride
CID 53351147
[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854474
(3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate
CID 31626050
(3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 9097303
(3-acetylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 8840182
[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2715298
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855818
(3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449951
[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3452572

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate (CID 2527730) is (3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for (3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for (3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate is CC(=O)c1c(C)cc(C)c(COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1C.
What is the InChIKey of (3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is ILTOCOMXLRHJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O6S/c1-14-11-15(2)24(17(4)27)16(3)21(14)13-32-26(29)18-9-10-20-23(12-18)33(30,31)22-8-6-5-7-19(22)25(20)28/h5-12H,13H2,1-4H3.
What are the key properties of (3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate?
(3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 462.52 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 2527730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).