diethyl {5-[2-(3-methylbutyl)-1,3-dithian-2-yl]furan-2-yl}phosphonate

• ChemBase ID: 118830
• Molecular Formular: C17H29O4PS2
• Molecular Mass: 392.513521
• Monoisotopic Mass: 392.12448804
• SMILES: c1(P(=O)(OCC)OCC)oc(C2(SCCCS2)CCC(C)C)cc1
• Canonical SMILES: CCOP(=O)(c1ccc(o1)C1(SCCCS1)CCC(C)C)OCC
• InChI: InChI=1S/C17H29O4PS2/c1-5-19-22(18,20-6-2)16-9-8-15(21-16)17(11-10-14(3)4)23-12-7-13-24-17/h8-9,14H,5-7,10-13H2,1-4H3
• InChIKey: TXNMRQJJEMROQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {5-[2-(3-methylbutyl)-1,3-dithian-2-yl]furan-2-yl}phosphonate
• IUPAC Traditional name: diethyl 5-[2-(3-methylbutyl)-1,3-dithian-2-yl]furan-2-ylphosphonate
• Synonyms: diethyl {5-[2-(3-methylbutyl)-1,3-dithian-2-yl]-2-furyl}phosphonate

Database IDs

• MDL Number: MFCD14584896
• PubChem SID: 162103171
• PubChem CID: 45505680

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9281
• LogD (pH = 7.4): 4.9281
• Log P: 4.9281
• Molar Refractivity: 102.9902 cm^3
• Polarizability: 41.202625 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.22

Product Information

• Purity: 95+%