dimethyl {[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]sulfanyl}phosphonate

• ChemBase ID: 127251
• Molecular Formular: C9H13O6PS
• Molecular Mass: 280.234681
• Monoisotopic Mass: 280.01704577
• SMILES: COc1coc(cc1=O)CSP(=O)(OC)OC
• Canonical SMILES: COc1coc(cc1=O)CSP(=O)(OC)OC
• InChI: InChI=1S/C9H13O6PS/c1-12-9-5-15-7(4-8(9)10)6-17-16(11,13-2)14-3/h4-5H,6H2,1-3H3
• InChIKey: YCAGGFXSFQFVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl {[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]sulfanyl}phosphonate
• IUPAC Systematic name: S-5-methoxy-4-oxo-4H-pyran-2-ylmethyl O,O-dimethyl phosphorothioate
• IUPAC Traditional name: endothion
• Synonyms: Endothion

Database IDs

• CAS Number: 2778-04-3
• PubChem SID: 162221572
• PubChem CID: 17717
• Wikipedia Title: Endothion

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.51094335
• LogD (pH = 7.4): 0.51094335
• Log P: 0.51094335
• Molar Refractivity: 66.4637 cm^3
• Polarizability: 25.53359 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 150 g/100 ml in water
• Apperance: White Crystals
• Melting Point: 90 - 96.1111111111111°C (194 - 205°F)
• Density: 0.932 g/cm^3

Safety Information

• NFPA704:
  

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  3

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