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

• ChemBase ID: 209358
• Molecular Formular: C24H19FO8S
• Molecular Mass: 486.4662632
• Monoisotopic Mass: 486.07846679
• SMILES: S(=O)(=O)(Oc1cc2c(C(=O)/C(=C/c3cc(c(c(c3)OC)OC)OC)/O2)cc1)c1ccc(cc1)F
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OS(=O)(=O)c2ccc(cc2)F)cc(c1OC)OC
• InChI: InChI=1S/C24H19FO8S/c1-29-21-11-14(12-22(30-2)24(21)31-3)10-20-23(26)18-9-6-16(13-19(18)32-20)33-34(27,28)17-7-4-15(25)5-8-17/h4-13H,1-3H3/b20-10-
• InChIKey: POUDCMZVLNLPDA-JMIUGGIZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265268
• PubChem CID: 1786339

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.0887885
• LogD (pH = 7.4): 4.0887885
• Log P: 4.0887885
• Molar Refractivity: 121.5347 cm^3
• Polarizability: 46.99172 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