[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate

C23H16N2O9S — CID 126189774

IUPAC[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H16N2O9S/c1-14(26)34-17-9-6-15(7-10-17)20(27)13-33-23(28)18-4-2-3-5-21(18)35-22-11-8-16(24(29)30)12-19(22)25(31)32/h2-12H,13H2,1H3
InChIKeyURYUARFLJVKCCB-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.62
Rot. Bonds9

About [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate

[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate (PubChem CID 126189774) has the molecular formula C23H16N2O9S and a molecular weight of 496.45 g/mol. Its IUPAC name is [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate
PubChem CID126189774
Molecular FormulaC23H16N2O9S
Molecular Weight496.45 g/mol
Exact Mass496.06
IUPAC Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H16N2O9S/c1-14(26)34-17-9-6-15(7-10-17)20(27)13-33-23(28)18-4-2-3-5-21(18)35-22-11-8-16(24(29)30)12-19(22)25(31)32/h2-12H,13H2,1H3
InChIKeyURYUARFLJVKCCB-UHFFFAOYSA-N
XLogP4.62
TPSA155.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate
CID 126188724
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate
CID 126189280
[2-(3-nitrophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 1352975
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate
CID 4100217
benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate
CID 126185615
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
CID 19645428
[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
CID 1422233
[2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 3298622
bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658451
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate?
The IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate (CID 126189774) is [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate?
The canonical SMILES for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate is CC(=O)Oc1ccc(C(=O)COC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate?
The InChIKey is URYUARFLJVKCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O9S/c1-14(26)34-17-9-6-15(7-10-17)20(27)13-33-23(28)18-4-2-3-5-21(18)35-22-11-8-16(24(29)30)12-19(22)25(31)32/h2-12H,13H2,1H3.
What are the key properties of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate?
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate has a molecular weight of 496.45 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 126189774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).