[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate

C27H18ClNO7S — CID 126184022

IUPAC[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate
SMILESO=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H18ClNO7S/c28-20-16-14-19(15-17-20)26(25(30)18-8-2-1-3-9-18)36-27(31)21-10-4-6-12-23(21)37(34,35)24-13-7-5-11-22(24)29(32)33/h1-17,26H/t26-/m1/s1
InChIKeyCOYFUZOQXMGCJH-AREMUKBSSA-N
MW535.96 g/mol
LogP5.86
Rot. Bonds8

About [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate

[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate (PubChem CID 126184022) has the molecular formula C27H18ClNO7S and a molecular weight of 535.96 g/mol. Its IUPAC name is [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate.

Molecular Properties

Compound Name[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate
PubChem CID126184022
Molecular FormulaC27H18ClNO7S
Molecular Weight535.96 g/mol
Exact Mass535.05
IUPAC Name[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate
SMILESO=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H18ClNO7S/c28-20-16-14-19(15-17-20)26(25(30)18-8-2-1-3-9-18)36-27(31)21-10-4-6-12-23(21)37(34,35)24-13-7-5-11-22(24)29(32)33/h1-17,26H/t26-/m1/s1
InChIKeyCOYFUZOQXMGCJH-AREMUKBSSA-N
XLogP5.86
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.96
LogP ≤ 55.86
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

[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate
CID 126187785
phenacyl 2-(2-nitrophenyl)sulfonylbenzoate
CID 126188315
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate
CID 3276868
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
2-O-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 6-O-[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] pyridine-2,6-dicarboxylate
CID 99661934
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-chloro-2-hydroxybenzoate
CID 26478361
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 126178158
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-acetamidobenzoate
CID 6552599
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-benzamidobenzoate
CID 126184796
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126188262

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate?
The IUPAC name of [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate (CID 126184022) is [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate.
What is the SMILES notation for [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate?
The canonical SMILES for [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate is O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate?
The InChIKey is COYFUZOQXMGCJH-AREMUKBSSA-N. The full InChI is InChI=1S/C27H18ClNO7S/c28-20-16-14-19(15-17-20)26(25(30)18-8-2-1-3-9-18)36-27(31)21-10-4-6-12-23(21)37(34,35)24-13-7-5-11-22(24)29(32)33/h1-17,26H/t26-/m1/s1.
What are the key properties of [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate?
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate has a molecular weight of 535.96 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate is sourced from PubChem (CID 126184022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).