(4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate

C23H16O4S — CID 7694423

IUPAC(4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate
SMILESCSc1ccc(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H16O4S/c1-28-15-11-9-14(10-12-15)13-27-23(26)19-8-4-7-18-20(19)22(25)17-6-3-2-5-16(17)21(18)24/h2-12H,13H2,1H3
InChIKeyOSYHHGOPMGYMPU-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.54
Rot. Bonds4

About (4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate

(4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate (PubChem CID 7694423) has the molecular formula C23H16O4S and a molecular weight of 388.44 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate
PubChem CID7694423
Molecular FormulaC23H16O4S
Molecular Weight388.44 g/mol
Exact Mass388.08
IUPAC Name(4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate
SMILESCSc1ccc(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H16O4S/c1-28-15-11-9-14(10-12-15)13-27-23(26)19-8-4-7-18-20(19)22(25)17-6-3-2-5-16(17)21(18)24/h2-12H,13H2,1H3
InChIKeyOSYHHGOPMGYMPU-UHFFFAOYSA-N
XLogP4.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

benzyl 9-oxofluorene-4-carboxylate
CID 21241008
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
(4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7522795
(4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate
CID 2578471
benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene
CID 162156911
butyl 9,10-dioxoanthracene-1-carboxylate
CID 18098381
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695
(4-methylsulfanylphenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 7891532
(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694425
(2-methoxy-5-methylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 8867472
[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969697
[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4622092

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate (CID 7694423) is (4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate is CSc1ccc(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is OSYHHGOPMGYMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O4S/c1-28-15-11-9-14(10-12-15)13-27-23(26)19-8-4-7-18-20(19)22(25)17-6-3-2-5-16(17)21(18)24/h2-12H,13H2,1H3.
What are the key properties of (4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate?
(4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 388.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 7694423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).