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

• ChemBase ID: 199043
• Molecular Formular: C18H16O7S
• Molecular Mass: 376.38044
• Monoisotopic Mass: 376.06167385
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OS(=O)(=O)C)cc2
• Canonical SMILES: COc1ccc(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OS(=O)(=O)C)OC
• InChI: InChI=1S/C18H16O7S/c1-22-12-5-7-15(23-2)11(8-12)9-17-18(19)14-6-4-13(10-16(14)24-17)25-26(3,20)21/h4-10H,1-3H3/b17-9-
• InChIKey: CWNXDFZZYDXMTC-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254953
• PubChem CID: 1754090

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: 37.060055 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