chempirical

2-Nitrophenyl phenyl sulfone

C12H9NO4SCAS 31515-43-2263.27 g/mol

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NitroSulfone

Properties

Molecular formula
C12H9NO4S
Molar mass
263.27 g/mol
Exact mass
263.0252 Da
Melting point
147 °C
logP
2.43Crippen estimate
Polar surface area
77.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
31515-43-2
SMILES
O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1
InChIKey
GKNMUCPEXSCGKC-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO4S/c14-13(15)11-8-4-5-9-12(11)18(16,17)10-6-2-1-3-7-10/h1-9H

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Names and synonyms

6 names
  • Benzene, 1-nitro-2-(phenylsulfonyl)-
  • Sulfone, o-nitrophenyl phenyl
  • 1-Nitro-2-(phenylsulfonyl)benzene
  • o-Nitrophenyl phenyl sulfone
  • NSC 624231
  • 1-(Benzenesulfonyl)-2-nitrobenzene

Work with 2-Nitrophenyl phenyl sulfone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Nitrobenzenesulfonyl chloride1694-92-458 % similar 2-Nitrobenzenesulfonic acid80-82-058 % similar 1,2-Dinitrobenzene528-29-053 % similar 2,2′-Dinitrobiphenyl2436-96-648 % similar 1,1′-Sulfonylbis[3-nitrobenzene]1228-53-147 % similar 2-(Phenylsulfonyl)aniline4273-98-747 % similar 2-Nitrobiphenyl86-00-047 % similar Diphenyl sulfone127-63-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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