chempirical

Firocoxib

C17H20O5SCAS 189954-96-9336.40 g/mol

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AlkeneEsterEtherLactoneSulfone

Properties

Molecular formula
C17H20O5S
Molar mass
336.40 g/mol
Exact mass
336.1031 Da
logP
2.56Crippen estimate
Polar surface area
69.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
5

Identifiers

CAS number
189954-96-9
SMILES
CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey
FULAPETWGIGNMT-UHFFFAOYSA-N
InChI
InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3

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Names and synonyms

8 names
  • 2(5H)-Furanone, 3-(cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-
  • 3-(Cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone
  • Equixx
  • ML 1785713
  • Librens
  • Previcox
  • Equioxx
  • 3-(Cyclopropyl-methoxy)-5,5-Dimethy l-4-(4-methylsulfonyl)phenyl)-5H-furan-2-one

Work with Firocoxib

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

Rofecoxib162011-90-741 % similar 1-[4-(Methylsulfonyl)phenyl]ethanone10297-73-137 % similar 4-(Methylsulfonyl)benzoic acid4052-30-637 % similar 4-(Methylsulfonyl)phenylacetic acid90536-66-632 % similar 4-Fluorophenyl methyl sulfone455-15-232 % similar 1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone221615-75-431 % similar Methyl P-tolyl sulfone3185-99-730 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook