bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate

C24H4Cl4F30O4 — CID 138396383

IUPACbis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H4Cl4F30O4/c25-5-3(9(59)61-1-11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)55)4(6(26)8(28)7(5)27)10(60)62-2-12(31,32)14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(56,57)58/h1-2H2
InChIKeyMYYIQTVLQVKKEC-UHFFFAOYSA-N
MW1068.04 g/mol
LogP13.36
Rot. Bonds16

About bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate

bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate (PubChem CID 138396383) has the molecular formula C24H4Cl4F30O4 and a molecular weight of 1068.04 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
PubChem CID138396383
Molecular FormulaC24H4Cl4F30O4
Molecular Weight1068.04 g/mol
Exact Mass1065.84
IUPAC Namebis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H4Cl4F30O4/c25-5-3(9(59)61-1-11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)55)4(6(26)8(28)7(5)27)10(60)62-2-12(31,32)14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(56,57)58/h1-2H2
InChIKeyMYYIQTVLQVKKEC-UHFFFAOYSA-N
XLogP13.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.04
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
The IUPAC name of bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate (CID 138396383) is bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
The canonical SMILES for bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate is O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
The InChIKey is MYYIQTVLQVKKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H4Cl4F30O4/c25-5-3(9(59)61-1-11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)55)4(6(26)8(28)7(5)27)10(60)62-2-12(31,32)14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(56,57)58/h1-2H2.
What are the key properties of bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate has a molecular weight of 1068.04 g/mol, XLogP of 13.36, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 138396383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).