bis(2,3,4,5,6-pentafluorophenyl) octanedioate

C20H12F10O4 — CID 14938954

IUPACbis(2,3,4,5,6-pentafluorophenyl) octanedioate
SMILESO=C(CCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H12F10O4/c21-9-11(23)15(27)19(16(28)12(9)24)33-7(31)5-3-1-2-4-6-8(32)34-20-17(29)13(25)10(22)14(26)18(20)30/h1-6H2
InChIKeyPFFISMKACAPALK-UHFFFAOYSA-N
MW506.29 g/mol
LogP5.93
Rot. Bonds9

About bis(2,3,4,5,6-pentafluorophenyl) octanedioate

bis(2,3,4,5,6-pentafluorophenyl) octanedioate (PubChem CID 14938954) has the molecular formula C20H12F10O4 and a molecular weight of 506.29 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl) octanedioate.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl) octanedioate
PubChem CID14938954
Molecular FormulaC20H12F10O4
Molecular Weight506.29 g/mol
Exact Mass506.06
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl) octanedioate
SMILESO=C(CCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H12F10O4/c21-9-11(23)15(27)19(16(28)12(9)24)33-7(31)5-3-1-2-4-6-8(32)34-20-17(29)13(25)10(22)14(26)18(20)30/h1-6H2
InChIKeyPFFISMKACAPALK-UHFFFAOYSA-N
XLogP5.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.29
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) octanedioate?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) octanedioate (CID 14938954) is bis(2,3,4,5,6-pentafluorophenyl) octanedioate.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl) octanedioate?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl) octanedioate is O=C(CCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl) octanedioate?
The InChIKey is PFFISMKACAPALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F10O4/c21-9-11(23)15(27)19(16(28)12(9)24)33-7(31)5-3-1-2-4-6-8(32)34-20-17(29)13(25)10(22)14(26)18(20)30/h1-6H2.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl) octanedioate?
bis(2,3,4,5,6-pentafluorophenyl) octanedioate has a molecular weight of 506.29 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl) octanedioate is sourced from PubChem (CID 14938954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).