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

• ChemBase ID: 208834
• Molecular Formular: C25H22O9S
• Molecular Mass: 498.50178
• Monoisotopic Mass: 498.09845328
• SMILES: S(=O)(=O)(Oc1cc2c(C(=O)/C(=C/c3cc(c(c(c3)OC)OC)OC)/O2)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C25H22O9S/c1-29-16-5-8-18(9-6-16)35(27,28)34-17-7-10-19-20(14-17)33-21(24(19)26)11-15-12-22(30-2)25(32-4)23(13-15)31-3/h5-14H,1-4H3/b21-11-
• InChIKey: CPLQGBWMAOUIDE-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-methoxybenzene-1-sulfonate
• IUPAC Traditional name: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 4-methoxybenzenesulfonate

Database IDs

• PubChem SID: 164264744
• PubChem CID: 1807663

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.7884152
• LogD (pH = 7.4): 3.7884152
• Log P: 3.7884152
• Molar Refractivity: 127.7815 cm^3
• Polarizability: 49.80422 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds