chempirical

Rofecoxib

C17H14O4SCAS 162011-90-7314.36 g/mol

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AlkeneEsterLactoneSulfone

Properties

Molecular formula
C17H14O4S
Molar mass
314.36 g/mol
Exact mass
314.0613 Da
logP
2.56Crippen estimate
Polar surface area
60.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
162011-90-7
SMILES
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey
RZJQGNCSTQAWON-UHFFFAOYSA-N
InChI
InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

Weigh it out

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

Names and synonyms

12 names
  • 2(5H)-Furanone, 4-[4-(methylsulfonyl)phenyl]-3-phenyl-
  • 4-[4-(Methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone
  • 3-Phenyl-4-[4-(Methylsulfonyl)phenyl]-2(5H)-furanone
  • MK 0966
  • MK 966
  • Vioxx
  • 3-(4-Methanesulfonylphenyl)-2-phenyl-2-buten-4-olide
  • 4-[4-(Methanesulfonyl)phenyl]-3-phenyl-5H-furan-2-one
  • Rhuma-cure
  • Ceeoxx
  • Ceoxx
  • Romacox

Work with Rofecoxib

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

Methyl phenyl sulfone3112-85-444 % similar 1-[4-(Methylsulfonyl)phenyl]ethanone10297-73-143 % similar 4-(Methylsulfonyl)benzoic acid4052-30-642 % similar Firocoxib189954-96-941 % similar 4-(Methylsulfonyl)phenylacetic acid90536-66-637 % similar 1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone221615-75-435 % similar 4-(Methylsulfonyl)phenol14763-60-134 % similar 4-Bromophenyl methyl sulfone3466-32-834 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook