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

• ChemBase ID: 195695
• Molecular Formular: C19H18O7S
• Molecular Mass: 390.40702
• Monoisotopic Mass: 390.07732392
• SMILES: c1(c(=O)c2c(oc1C)cc(OS(=O)(=O)C)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OS(=O)(=O)C
• InChI: InChI=1S/C19H18O7S/c1-11-18(12-5-8-15(23-2)17(9-12)24-3)19(20)14-7-6-13(10-16(14)25-11)26-27(4,21)22/h5-10H,1-4H3
• InChIKey: ZETKHDURKRPKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251605
• PubChem CID: 1762482

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3265984
• LogD (pH = 7.4): 2.3265984
• Log P: 2.3265984
• Molar Refractivity: 99.2191 cm^3
• Polarizability: 38.88825 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