3-(2-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl methanesulfonate

• ChemBase ID: 193557
• Molecular Formular: C18H16O6S
• Molecular Mass: 360.38104
• Monoisotopic Mass: 360.06675923
• SMILES: c1(c(=O)c2c(oc1C)cc(OS(=O)(=O)C)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc(c2)OS(=O)(=O)C
• InChI: InChI=1S/C18H16O6S/c1-11-17(13-6-4-5-7-15(13)22-2)18(19)14-9-8-12(10-16(14)23-11)24-25(3,20)21/h4-10H,1-3H3
• InChIKey: DZQPMUQKKBUAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl methanesulfonate
• IUPAC Traditional name: 3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl methanesulfonate

Database IDs

• PubChem SID: 164249467
• PubChem CID: 1595695

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4842696
• LogD (pH = 7.4): 2.4842696
• Log P: 2.4842696
• Molar Refractivity: 92.7559 cm^3
• Polarizability: 36.3469 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds