phenacyl 2-(2-nitrophenyl)sulfonylbenzoate

C21H15NO7S — CID 126188315

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

About phenacyl 2-(2-nitrophenyl)sulfonylbenzoate

phenacyl 2-(2-nitrophenyl)sulfonylbenzoate (PubChem CID 126188315) has the molecular formula C21H15NO7S and a molecular weight of 425.42 g/mol. Its IUPAC name is phenacyl 2-(2-nitrophenyl)sulfonylbenzoate.

Molecular Properties

Compound Namephenacyl 2-(2-nitrophenyl)sulfonylbenzoate
PubChem CID126188315
Molecular FormulaC21H15NO7S
Molecular Weight425.42 g/mol
Exact Mass425.06
IUPAC Namephenacyl 2-(2-nitrophenyl)sulfonylbenzoate
SMILESO=C(COC(=O)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H15NO7S/c23-18(15-8-2-1-3-9-15)14-29-21(24)16-10-4-6-12-19(16)30(27,28)20-13-7-5-11-17(20)22(25)26/h1-13H,14H2
InChIKeyHUFJQZXKMGADKO-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'}

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Related Compounds

[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate
CID 126189280
phenacyl 2-(4-nitrophenyl)sulfonylbenzoate
CID 1294907
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate
CID 126183191
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate
CID 126184022
bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939
methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate
CID 135329160
phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 41114667
2-nitro-N-phenacylbenzenesulfonamide
CID 12517296
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate
CID 18081836
phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 3311794

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(2-nitrophenyl)sulfonylbenzoate?
The IUPAC name of phenacyl 2-(2-nitrophenyl)sulfonylbenzoate (CID 126188315) is phenacyl 2-(2-nitrophenyl)sulfonylbenzoate.
What is the SMILES notation for phenacyl 2-(2-nitrophenyl)sulfonylbenzoate?
The canonical SMILES for phenacyl 2-(2-nitrophenyl)sulfonylbenzoate is O=C(COC(=O)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of phenacyl 2-(2-nitrophenyl)sulfonylbenzoate?
The InChIKey is HUFJQZXKMGADKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO7S/c23-18(15-8-2-1-3-9-15)14-29-21(24)16-10-4-6-12-19(16)30(27,28)20-13-7-5-11-17(20)22(25)26/h1-13H,14H2.
What are the key properties of phenacyl 2-(2-nitrophenyl)sulfonylbenzoate?
phenacyl 2-(2-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-(2-nitrophenyl)sulfonylbenzoate is sourced from PubChem (CID 126188315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).