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

• ChemBase ID: 199436
• Molecular Formular: C19H18O8S
• Molecular Mass: 406.40642
• Monoisotopic Mass: 406.07223854
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OS(=O)(=O)C)cc2
• Canonical SMILES: COc1c(OC)cc(cc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OS(=O)(=O)C
• InChI: InChI=1S/C19H18O8S/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(20)13-6-5-12(10-14(13)26-15)27-28(4,21)22/h5-10H,1-4H3/b15-7-
• InChIKey: QABYQZWZGDIQKQ-CHHVJCJISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255346
• PubChem CID: 1755404

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.8315603
• LogD (pH = 7.4): 1.8315603
• Log P: 1.8315603
• Molar Refractivity: 101.1693 cm^3
• Polarizability: 39.60936 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds