[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate

C23H17NO9S — CID 126189280

IUPAC[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H17NO9S/c1-15(25)33-17-12-10-16(11-13-17)20(26)14-32-23(27)18-6-2-4-8-21(18)34(30,31)22-9-5-3-7-19(22)24(28)29/h2-13H,14H2,1H3
InChIKeyRHXYPZIULPHVBL-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.39
Rot. Bonds8

About [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate

[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate (PubChem CID 126189280) has the molecular formula C23H17NO9S and a molecular weight of 483.45 g/mol. Its IUPAC name is [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate
PubChem CID126189280
Molecular FormulaC23H17NO9S
Molecular Weight483.45 g/mol
Exact Mass483.06
IUPAC Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H17NO9S/c1-15(25)33-17-12-10-16(11-13-17)20(26)14-32-23(27)18-6-2-4-8-21(18)34(30,31)22-9-5-3-7-19(22)24(28)29/h2-13H,14H2,1H3
InChIKeyRHXYPZIULPHVBL-UHFFFAOYSA-N
XLogP3.39
TPSA146.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

phenacyl 2-(2-nitrophenyl)sulfonylbenzoate
CID 126188315
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate
CID 126189774
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
phenacyl 2-(4-nitrophenyl)sulfonylbenzoate
CID 1294907
[2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 3298622
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate
CID 126183191
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate
CID 135329160
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
CID 19645428
[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate
CID 126188724
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate
CID 18081836

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate?
The IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate (CID 126189280) is [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate.
What is the SMILES notation for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate?
The canonical SMILES for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate is CC(=O)Oc1ccc(C(=O)COC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate?
The InChIKey is RHXYPZIULPHVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO9S/c1-15(25)33-17-12-10-16(11-13-17)20(26)14-32-23(27)18-6-2-4-8-21(18)34(30,31)22-9-5-3-7-19(22)24(28)29/h2-13H,14H2,1H3.
What are the key properties of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate?
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate has a molecular weight of 483.45 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate is sourced from PubChem (CID 126189280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).