diethyl [5-(diethoxyphosphoryl)thiophen-2-yl]phosphonate

• ChemBase ID: 74886
• Molecular Formular: C12H22O6P2S
• Molecular Mass: 356.312002
• Monoisotopic Mass: 356.06123268
• SMILES: s1c(ccc1P(=O)(OCC)OCC)P(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(c1ccc(s1)P(=O)(OCC)OCC)OCC
• InChI: InChI=1S/C12H22O6P2S/c1-5-15-19(13,16-6-2)11-9-10-12(21-11)20(14,17-7-3)18-8-4/h9-10H,5-8H2,1-4H3
• InChIKey: UXDZSFJMBBHZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [5-(diethoxyphosphoryl)thiophen-2-yl]phosphonate
• IUPAC Traditional name: diethyl 5-(diethoxyphosphoryl)thiophen-2-ylphosphonate
• Synonyms: 2,5-Bis(diethoxyphosphoryl)thiophene tech

Database IDs

• CAS Number: 100651-98-7
• MDL Number: MFCD00800571
• PubChem SID: 162039804
• PubChem CID: 2733151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7102
• LogD (pH = 7.4): 2.7102
• Log P: 2.7102
• Molar Refractivity: 80.784 cm^3
• Polarizability: 33.238766 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true