[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate

C27H19NO7S — CID 126183191

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate
SMILESO=C(COC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H19NO7S/c29-25(21-12-10-20(11-13-21)19-6-2-1-3-7-19)18-35-27(30)24-8-4-5-9-26(24)36(33,34)23-16-14-22(15-17-23)28(31)32/h1-17H,18H2
InChIKeyAWHUIAAFGFTHSL-UHFFFAOYSA-N
MW501.52 g/mol
LogP5.13
Rot. Bonds8

About [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate

[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate (PubChem CID 126183191) has the molecular formula C27H19NO7S and a molecular weight of 501.52 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate
PubChem CID126183191
Molecular FormulaC27H19NO7S
Molecular Weight501.52 g/mol
Exact Mass501.09
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate
SMILESO=C(COC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H19NO7S/c29-25(21-12-10-20(11-13-21)19-6-2-1-3-7-19)18-35-27(30)24-8-4-5-9-26(24)36(33,34)23-16-14-22(15-17-23)28(31)32/h1-17H,18H2
InChIKeyAWHUIAAFGFTHSL-UHFFFAOYSA-N
XLogP5.13
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 55.13
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

phenacyl 2-(4-nitrophenyl)sulfonylbenzoate
CID 1294907
phenacyl 2-(2-nitrophenyl)sulfonylbenzoate
CID 126188315
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate
CID 126024991
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate
CID 126189280
[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] 4-quinoxalin-2-ylbenzoate
CID 23764902
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
[2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate
CID 4689787

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate (CID 126183191) is [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate is O=C(COC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate?
The InChIKey is AWHUIAAFGFTHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO7S/c29-25(21-12-10-20(11-13-21)19-6-2-1-3-7-19)18-35-27(30)24-8-4-5-9-26(24)36(33,34)23-16-14-22(15-17-23)28(31)32/h1-17H,18H2.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate?
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate has a molecular weight of 501.52 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate is sourced from PubChem (CID 126183191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).