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

• ChemBase ID: 213505
• Molecular Formular: C18H16O7S
• Molecular Mass: 376.38044
• Monoisotopic Mass: 376.06167385
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OS(=O)(=O)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1cc2ccc(cc2oc1=O)OS(=O)(=O)C
• InChI: InChI=1S/C18H16O7S/c1-22-12-6-7-14(17(9-12)23-2)15-8-11-4-5-13(25-26(3,20)21)10-16(11)24-18(15)19/h4-10H,1-3H3
• InChIKey: BZFPGSRSYDRDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269415
• PubChem CID: 4967491

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2384048
• LogD (pH = 7.4): 2.2384048
• Log P: 2.2384048
• Molar Refractivity: 93.6605 cm^3
• Polarizability: 37.142372 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