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

• ChemBase ID: 199422
• Molecular Formular: C18H16O7S
• Molecular Mass: 376.38044
• Monoisotopic Mass: 376.06167385
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OS(=O)(=O)C)cc2
• Canonical SMILES: COc1ccc(c(c1)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OS(=O)(=O)C
• InChI: InChI=1S/C18H16O7S/c1-22-12-5-4-11(15(9-12)23-2)8-17-18(19)14-7-6-13(10-16(14)24-17)25-26(3,20)21/h4-10H,1-3H3/b17-8-
• InChIKey: HAKGNTIQABTHGN-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255332
• PubChem CID: 1755364

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9892316
• LogD (pH = 7.4): 1.9892316
• Log P: 1.9892316
• Molar Refractivity: 94.7061 cm^3
• Polarizability: 37.060184 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds