(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl benzenesulfonate

• ChemBase ID: 208874
• Molecular Formular: C24H20O8S
• Molecular Mass: 468.4758
• Monoisotopic Mass: 468.0878886
• SMILES: S(=O)(=O)(Oc1cc2c(C(=O)/C(=C/c3cc(c(c(c3)OC)OC)OC)/O2)cc1)c1ccccc1
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OS(=O)(=O)c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C24H20O8S/c1-28-21-12-15(13-22(29-2)24(21)30-3)11-20-23(25)18-10-9-16(14-19(18)31-20)32-33(26,27)17-7-5-4-6-8-17/h4-14H,1-3H3/b20-11-
• InChIKey: DYSUEGKELBRRSJ-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl benzenesulfonate
• IUPAC Traditional name: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl benzenesulfonate

Database IDs

• PubChem SID: 164264784
• PubChem CID: 1807773

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.9460864
• LogD (pH = 7.4): 3.9460864
• Log P: 3.9460864
• Molar Refractivity: 121.3183 cm^3
• Polarizability: 47.263676 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds