phenacyl 2-(4-nitrophenyl)sulfonylbenzoate

C21H15NO7S — CID 1294907

IUPACphenacyl 2-(4-nitrophenyl)sulfonylbenzoate
SMILESO=C(COC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H15NO7S/c23-19(15-6-2-1-3-7-15)14-29-21(24)18-8-4-5-9-20(18)30(27,28)17-12-10-16(11-13-17)22(25)26/h1-13H,14H2
InChIKeyDOBSCZBZHXMBOK-UHFFFAOYSA-N
MW425.42 g/mol
LogP3.47
Rot. Bonds7

About phenacyl 2-(4-nitrophenyl)sulfonylbenzoate

phenacyl 2-(4-nitrophenyl)sulfonylbenzoate (PubChem CID 1294907) has the molecular formula C21H15NO7S and a molecular weight of 425.42 g/mol. Its IUPAC name is phenacyl 2-(4-nitrophenyl)sulfonylbenzoate.

Molecular Properties

Compound Namephenacyl 2-(4-nitrophenyl)sulfonylbenzoate
PubChem CID1294907
Molecular FormulaC21H15NO7S
Molecular Weight425.42 g/mol
Exact Mass425.06
IUPAC Namephenacyl 2-(4-nitrophenyl)sulfonylbenzoate
SMILESO=C(COC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H15NO7S/c23-19(15-6-2-1-3-7-15)14-29-21(24)18-8-4-5-9-20(18)30(27,28)17-12-10-16(11-13-17)22(25)26/h1-13H,14H2
InChIKeyDOBSCZBZHXMBOK-UHFFFAOYSA-N
XLogP3.47
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze phenacyl 2-(4-nitrophenyl)sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate
CID 126183191
phenacyl 2-(2-nitrophenyl)sulfonylbenzoate
CID 126188315
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate
CID 126189280
phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 3311794
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
CID 23934195
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939
bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate
CID 3110866
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
[2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate
CID 2251155

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(4-nitrophenyl)sulfonylbenzoate?
The IUPAC name of phenacyl 2-(4-nitrophenyl)sulfonylbenzoate (CID 1294907) is phenacyl 2-(4-nitrophenyl)sulfonylbenzoate.
What is the SMILES notation for phenacyl 2-(4-nitrophenyl)sulfonylbenzoate?
The canonical SMILES for phenacyl 2-(4-nitrophenyl)sulfonylbenzoate is O=C(COC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of phenacyl 2-(4-nitrophenyl)sulfonylbenzoate?
The InChIKey is DOBSCZBZHXMBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO7S/c23-19(15-6-2-1-3-7-15)14-29-21(24)18-8-4-5-9-20(18)30(27,28)17-12-10-16(11-13-17)22(25)26/h1-13H,14H2.
What are the key properties of phenacyl 2-(4-nitrophenyl)sulfonylbenzoate?
phenacyl 2-(4-nitrophenyl)sulfonylbenzoate has a molecular weight of 425.42 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(4-nitrophenyl)sulfonylbenzoate is sourced from PubChem (CID 1294907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).