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

• ChemBase ID: 209007
• Molecular Formular: C25H22O8S
• Molecular Mass: 482.50238
• Monoisotopic Mass: 482.10353866
• SMILES: S(=O)(=O)(Oc1cc2c(C(=O)/C(=C/c3cc(c(c(c3)OC)OC)OC)/O2)cc1)c1ccc(cc1)C
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OS(=O)(=O)c2ccc(cc2)C)cc(c1OC)OC
• InChI: InChI=1S/C25H22O8S/c1-15-5-8-18(9-6-15)34(27,28)33-17-7-10-19-20(14-17)32-21(24(19)26)11-16-12-22(29-2)25(31-4)23(13-16)30-3/h5-14H,1-4H3/b21-11-
• InChIKey: WOWYMEQJBWNMNY-NHDPSOOVSA-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-methylbenzene-1-sulfonate
• IUPAC Traditional name: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 4-methylbenzenesulfonate

Database IDs

• PubChem SID: 164264917
• PubChem CID: 1808170

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.459508
• LogD (pH = 7.4): 4.459508
• Log P: 4.459508
• Molar Refractivity: 126.3595 cm^3
• Polarizability: 49.02336 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