bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] (E)-but-2-enedioate
Formula:C26H22O4F26S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] (E)-but-2-enedioate is not a drug-like molecule.
| MolName | bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] (E)-but-2-enedioate |
| MolecularFormula | C26H22O4F26S2 |
| Smiles | O=C(/C=C/C(OCCCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)=O)OCCCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F |
| InChI | InChI=1S/C26H22F26O4S2/c27-15(28,17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)5-11-57-9-1-7-55-13(53)3-4-14(54)56-8-2-10-58-12-6-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h3-4H,1-2,5-12H2 |
| InChIK | TYMGDYKDZSSLJM-UHFFFAOYSA-N |
| TotalMolweight | 956.537 |
| Molweight | 956.537 |
| MonoisotopicMass | 956.054428 |
| CLogP | 11.918 |
| CLogS | -12.056 |
| H Acceptors | 4 |
| TotalSurfaceArea | 558.1 |
| Relative PSA | 0.14524 |
| PolarSurfaceArea | 103.2 |
| Druglikeness | -114.76 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 58 |
| NonCHAtoms | 32 |
| Electronegative Atoms | 32 |
| Rotatable Bond | 28 |
| Sp3Atoms | 26 |
| Symmetricatoms | 36 |
| StereoCon |
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1 - bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] (E)-but-2-enedioate | 2 - bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl] (E)-but-2-enedioate
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