ethyl 3-(4-bromophenyl)-7-(methanesulfonyloxy)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 193627
• Molecular Formular: C19H15BrO7S
• Molecular Mass: 467.2872
• Monoisotopic Mass: 465.97218582
• SMILES: c1(c(c(=O)c2c(o1)cc(OS(=O)(=O)C)cc2)c1ccc(cc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(cc1)Br)OS(=O)(=O)C
• InChI: InChI=1S/C19H15BrO7S/c1-3-25-19(22)18-16(11-4-6-12(20)7-5-11)17(21)14-9-8-13(10-15(14)26-18)27-28(2,23)24/h4-10H,3H2,1-2H3
• InChIKey: ZOXKGZIWZNXHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-bromophenyl)-7-(methanesulfonyloxy)-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(4-bromophenyl)-7-(methanesulfonyloxy)-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164249537
• PubChem CID: 1563741

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5722826
• LogD (pH = 7.4): 3.5722826
• Log P: 3.5722826
• Molar Refractivity: 104.9194 cm^3
• Polarizability: 41.196655 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds