5-[2-(4-{4-[2-(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 94705
• Molecular Formular: C34H14F12O7
• Molecular Mass: 762.4515984
• Monoisotopic Mass: 762.05479143
• SMILES: O(c1ccc(cc1)C(c1ccc2c(c1)C(=O)OC2=O)(C(F)(F)F)C(F)(F)F)c1ccc(cc1)C(c1cc2c(cc1)C(=O)OC2=O)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C1OC(=O)c2c1cc(cc2)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C34H14F12O7/c35-31(36,37)29(32(38,39)40,17-5-11-21-23(13-17)27(49)52-25(21)47)15-1-7-19(8-2-15)51-20-9-3-16(4-10-20)30(33(41,42)43,34(44,45)46)18-6-12-22-24(14-18)28(50)53-26(22)48/h1-14H
• InChIKey: STNYPRLLPILIPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-{4-[2-(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-[2-(4-{4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
• Synonyms: 4,4'-Bis[(hexafluoroisopropylidene)phthalic anhydride]diphenyl ether

Database IDs

• MDL Number: MFCD08458066
• PubChem SID: 162081359
• PubChem CID: 14513207

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 9.187637
• LogD (pH = 7.4): 9.187637
• Log P: 9.187637
• Molar Refractivity: 177.1534 cm^3
• Polarizability: 56.287544 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant