2-Hydroxy-3-{1-[4-(methylsulfinyl)phenyl]-3-oxobutyl}-4H-chromen-4-one
[CAS# 89434-45-7]

Identification

• Name: 2-Hydroxy-3-{1-[4-(methylsulfinyl)phenyl]-3-oxobutyl}-4H-chromen-4-one
• Synonyms: 2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-(4-(methylsulfinyl)phenyl)-3-oxobutyl)-; Methylsulfinylwarfarin; MS-Warfarin
• Molecular Formula: C₂₀H₁₈O₅S
• Molecular Weight: 370.42
• CAS Registry Number: 89434-45-7
• SMILES: O=S(c1ccc(cc1)C(C=2C(=O)c3c(OC=2O)cccc3)CC(=O)C)C
• InChI: 1S/C20H18O5S/c1-12(21)11-16(13-7-9-14(10-8-13)26(2)24)18-19(22)15-5-3-4-6-17(15)25-20(18)23/h3-10,16,23H,11H2,1-2H3
• InChIKey: KCVJKRCCAVPBPW-UHFFFAOYSA-N

Properties

• Density: 1.411g/cm³ (Cal.)
• Boiling point: 580.637°C at 760 mmHg (Cal.)
• Flash point: 304.959°C (Cal.)