Sulindac sulfone

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Sulindac sulfone are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Sulindac sulfone?

The molecule Sulindac sulfone presents a molecular formula of C20H17FO4S and its IUPAC name is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid.

Sulindac sulfone is a molecule that has a wide range of potential therapeutic applications. It is a potent anti-inflammatory agent and has been shown to be effective in the treatment of arthritis and other inflammatory conditions. Sulindac sulfone has also been shown to be an effective cancer chemopreventive agent. In addition, sulindac sulfone has been shown to have antiproliferative and proapoptotic activities..

3D structure

Cartesian coordinates

Geometry of Sulindac sulfone in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Sulindac sulfone MVGSNCBCUWPVDA-MFOYZWKCSA-N chemical compound 2D structure molecule svg
Sulindac sulfone

 

Molecule descriptors

 
IUPAC name2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
InChI codeInChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
InChI KeyMVGSNCBCUWPVDA-MFOYZWKCSA-N
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • (Z)-2-(5-fluoro-2-methyl-1-(4-(methylsulfonyl)benzylidene)-1H-inden-3-yl)acetic acid.
  • (Z)-5-Fluoro-2-methyl-1-(p-methylsulfonylbenzylidene)-3-indenylacetic acid
  • (Z)-5-Fluoro-2-methyl-1-[4-(methylsulfonyl)benzylidene]-1H-indene-3-acetic acid
  • (Z)-5-Fluoro-2-methyl-1-[p-(methylsulfonyl)benzylidene]indene-3-acetic acid
  • (Z)-Sulindac Sulfone
  • (Z)-[5-Fluoro-2-methyl-1-[4-(methylsulfonyl)benzylidene]-1H-inden-3-yl]acetic Acid (Sulindac Sulfone)
  • 1H-Indene-3-acetic acid, 5-fluoro-2-methy l-1-((4-(methylsulfonyl)phenyl)methylene)-
  • 1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-((4-(methylsulfonyl)phenyl)methylene)-, (1Z)-
  • 1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylsulfonyl)phenyl]methylene]-
  • 1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylsulfonyl)phenyl]methylene]-, (1Z)-
  • 1H-Indene-3-acetic acid,5-fluoro-2-methyl-1-[[4-(methylsulfonyl)phenyl]methylene]-, (1Z)-
  • 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
  • 2-[(3z)-6-Fluoranyl-2-Methyl-3-[(4-Methylsulfonylphenyl)methylidene]inden-1-Yl]ethanoic Acid
  • 5-Fluoro-2-methy l-1-((4-(methylsulfonyl)phenyl)methylene)-1H-indene-3-acetic acid
  • 5-Fluoro-2-methyl-1-((Z)-p-(methylsulfonyl)benzylidene)indene-3-acetic acid
  • 5-Fluoro-2-methyl-1-[[4-(methylsulfonyl)phenyl]methylene]-1H-indene-3-acetic acid
  • 59864-04-9
  • 59973-80-7
  • A1-00155
  • Aptosyn
  • BS-17193
  • CCG-205191
  • CCRIS 7242
  • Curator_000028
  • DB06246
  • DSSTox_CID_20246
  • DSSTox_GSID_40246
  • DSSTox_RID_79458
  • EU-0101115
  • Exisulind
  • FGN 1
  • FGN-1
  • HMS3263O12
  • K619IIG2R9
  • LP01115
  • Lopac-S-1438
  • Lopac0_001115
  • NCGC00015928-01
  • NCGC00015928-02
  • NCGC00015928-03
  • NCGC00015928-04
  • NCGC00015928-05
  • NCGC00094385-01
  • NCGC00162346-01
  • NCGC00261800-01
  • NSC-719619
  • NSC719619
  • Prevatec
  • Q5420370
  • S 1438
  • SDCCGSBI-0051084.P002
  • SLO
  • SR-01000076119
  • SR-01000076119-2
  • Sulindac related compound b
  • Sulindac sulfone
  • Sulindacsulfone
  • [(1Z)-5-fluoro-2-methyl-1-{[4-(methylsulfonyl)phenyl]methylidene}-1H-inden-3-yl]acetic acid
  • cis-5-Fluoro-2-methyl-1-(p-methylsulfonylbenzylidenyl)indene-3-acetic acid
  • {(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfonyl)benzylidene]-1H-inden-3-yl}acetic acid

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC12341529
  • CAS-59973-80-7
  • UNII-K619IIG2R9
  • AKOS037649206
  • DTXSID6040246
  • CHEMBL488025
  • CHEBI:64212
  • Tox21_113524
  • Tox21_501115
  • Tox21_113524_1
  • SCHEMBL1651133
  • SCHEMBL4776597

Physico-Chemical properties

IUPAC name2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
Molecular formulaC20H17FO4S
Molecular weight372.41
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity99.03
LogP5.1
Topological polar surface area79.8

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.