1,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecyl) hexanedioate

• ChemBase ID: 8831
• Molecular Formular: C28H18F34I2O4
• Molecular Mass: 1318.1947688
• Monoisotopic Mass: 1317.87516454
• SMILES: C(CCCC(=O)OCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I)C(=O)OCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
• Canonical SMILES: IC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)CCCCC(=O)OCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C28H18F34I2O4/c29-13(30,15(33,34)17(37,38)19(41,42)21(45,46)23(49,50)25(53,54)27(57,58)59)5-9(63)7-67-11(65)3-1-2-4-12(66)68-8-10(64)6-14(31,32)16(35,36)18(39,40)20(43,44)22(47,48)24(51,52)26(55,56)28(60,61)62/h9-10H,1-8H2
• InChIKey: XLQJVLIZYYUBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecyl) hexanedioate
• IUPAC Traditional name: 1,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecyl) hexanedioate
• Synonyms: Bis[2-iodo-3-(perfluorooctyl)propyl]adipate; Bis[2-iodo-3-(perfluorooctyl)propyl] adipate

Database IDs

• CAS Number: 238742-84-2
• MDL Number: MFCD01320754
• PubChem SID: 160972138
• PubChem CID: 2736043

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 15.358835
• LogD (pH = 7.4): 15.358835
• Log P: 15.358835
• Molar Refractivity: 162.1768 cm^3
• Polarizability: 64.12285 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 84-85°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false