(4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate

C23H16O7S — CID 2443251

IUPAC(4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H16O7S/c1-29-22(25)15-8-6-14(7-9-15)13-30-23(26)16-10-11-18-20(12-16)31(27,28)19-5-3-2-4-17(19)21(18)24/h2-12H,13H2,1H3
InChIKeyCLVCATMWEAUJJD-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.21
Rot. Bonds4

About (4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate

(4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 2443251) has the molecular formula C23H16O7S and a molecular weight of 436.44 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID2443251
Molecular FormulaC23H16O7S
Molecular Weight436.44 g/mol
Exact Mass436.06
IUPAC Name(4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H16O7S/c1-29-22(25)15-8-6-14(7-9-15)13-30-23(26)16-10-11-18-20(12-16)31(27,28)19-5-3-2-4-17(19)21(18)24/h2-12H,13H2,1H3
InChIKeyCLVCATMWEAUJJD-UHFFFAOYSA-N
XLogP3.21
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
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 9,10,10-trioxothioxanthene-3-carboxylate
CID 2527730
[2-(4-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2419825
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate
CID 51115538
[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2715298
[2-(4-tert-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2380704
[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3452572
(3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 2447972
cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 17469972

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate (CID 2443251) is (4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate is COC(=O)c1ccc(COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is CLVCATMWEAUJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O7S/c1-29-22(25)15-8-6-14(7-9-15)13-30-23(26)16-10-11-18-20(12-16)31(27,28)19-5-3-2-4-17(19)21(18)24/h2-12H,13H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate?
(4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 436.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 2443251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).