chempirical

1-Phenyl-2-(phenylsulphonyl)ethan-1-one

C14H12O3SCAS 3406-03-9260.31 g/mol

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KetoneSulfone

Properties

Molecular formula
C14H12O3S
Molar mass
260.31 g/mol
Exact mass
260.0507 Da
Melting point
96 °C
logP
2.34Crippen estimate
Polar surface area
51.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
3406-03-9
SMILES
O=C(CS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey
DREVPGKOIZVPQV-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O3S/c15-14(12-7-3-1-4-8-12)11-18(16,17)13-9-5-2-6-10-13/h1-10H,11H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

18 names · show all
  • 1-Phenyl-2-(phenylsulfonyl)ethanone
  • Ethanone, 1-phenyl-2-(phenylsulfonyl)-
  • Acetophenone, 2-(phenylsulfonyl)-
  • Phenacyl phenyl sulfone
  • ω-(Phenylsulfonyl)acetophenone
  • α-(Phenylsulfonyl)acetophenone
  • Benzoyl(phenylsulfonyl)methane
  • Phenyl phenacyl sulfone
  • 2-(Phenylsulfonyl)acetophenone
  • Phenylacyl phenyl sulfone
  • 1-Phenyl-2-phenylsulfonylethanone
  • Benzoylmethyl phenyl sulfone
  • NSC 2698
  • NSC 63073
  • NSC 633013
  • 1-Phenyl-2-(phenylsulfonyl)ethan-1-one
  • 2-(Benzenesulfonyl)-1-phenylethan-1-one
  • 2-(Benzenesulfonyl)-1-phenylethanone

Work with 1-Phenyl-2-(phenylsulphonyl)ethan-1-one

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-((4-Methylphenyl)sulphonyl)-1-phenylethan-1-one31378-03-776 % similar 2-(Benzenesulfonyl)acetamide35008-50-559 % similar (Phenylsulfonyl)acetic acid3959-23-758 % similar Phenylsulfonylacetone5000-44-258 % similar Methyl phenylsulfonyl acetate34097-60-453 % similar Dibenzoylmethane120-46-752 % similar Bis(phenylsulfonyl)methane3406-02-852 % similar 1,4-Diphenyl-1,4-butanedione495-71-652 % similar

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

Same formula

Tiaprofenic acid33005-95-7 Suprofen40828-46-4 1-[4-(Benzenesulfonyl)phenyl]ethan-1-one65085-83-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook