BKW

2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid

Created:2017-10-10
Last modified:  2018-05-16

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count0
Bond Count47
Aromatic Bond Count18
2D diagram of BKW

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Chemical Component Summary

Name2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid
Systematic Name (OpenEye OEToolkits)2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid
FormulaC21 H18 O5 S
Molecular Weight382.43
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(O)=O
SMILESOpenEye OEToolkits2.0.6COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3CC(=O)O
Canonical SMILESCACTVS3.385 COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3CC(=O)O
InChIInChI1.03 InChI=1S/C21H18O5S/c1-26-18-10-6-15(7-11-18)16-8-12-19(13-9-16)27(24,25)20-5-3-2-4-17(20)14-21(22)23/h2-13H,14H2,1H3,(H,22,23)
InChIKeyInChI1.03 FIPYOKGRSDJCAR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL573936
PubChem 44479199
ChEMBL CHEMBL573936