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

• ChemBase ID: 209573
• Molecular Formular: C24H20O8S
• Molecular Mass: 468.4758
• Monoisotopic Mass: 468.0878886
• SMILES: S(=O)(=O)(Oc1cc2c(C(=O)/C(=C/c3c(c(c(cc3)OC)OC)OC)/O2)cc1)c1ccccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H20O8S/c1-28-19-12-9-15(23(29-2)24(19)30-3)13-21-22(25)18-11-10-16(14-20(18)31-21)32-33(26,27)17-7-5-4-6-8-17/h4-14H,1-3H3/b21-13-
• InChIKey: PFCSAAFZVOJJKI-BKUYFWCQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265483
• PubChem CID: 1786993

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: 47.26513 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