4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl methanesulfonate

• ChemBase ID: 223225
• Molecular Formular: C19H14O7S
• Molecular Mass: 386.37526
• Monoisotopic Mass: 386.04602379
• SMILES: c1(c2c3c(oc(=O)c2)ccc(OS(=O)(=O)C)c3)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(cc2)OS(=O)(=O)C
• InChI: InChI=1S/C19H14O7S/c1-23-16-5-3-4-11-8-17(25-19(11)16)14-10-18(20)24-15-7-6-12(9-13(14)15)26-27(2,21)22/h3-10H,1-2H3
• InChIKey: AJVOMODNECTCKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl methanesulfonate
• IUPAC Traditional name: 4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl methanesulfonate

Database IDs

• PubChem SID: 164279135
• PubChem CID: 7295524

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2403111
• LogD (pH = 7.4): 2.2403111
• Log P: 2.2403111
• Molar Refractivity: 105.0165 cm^3
• Polarizability: 38.89717 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds