3,4,5,6-tetrafluorophthalate

C8F4O4-2 — CID 6921563

IUPAC3,4,5,6-tetrafluorophthalate
SMILESO=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)[O-]
InChIInChI=1S/C8H2F4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)/p-2
InChIKeyYJLVXRPNNDKMMO-UHFFFAOYSA-L
MW236.08 g/mol
LogP-1.03
Rot. Bonds2

About 3,4,5,6-tetrafluorophthalate

3,4,5,6-tetrafluorophthalate (PubChem CID 6921563) has the molecular formula C8F4O4-2 and a molecular weight of 236.08 g/mol. Its IUPAC name is 3,4,5,6-tetrafluorophthalate.

Molecular Properties

Compound Name3,4,5,6-tetrafluorophthalate
PubChem CID6921563
Molecular FormulaC8F4O4-2
Molecular Weight236.08 g/mol
Exact Mass235.97
IUPAC Name3,4,5,6-tetrafluorophthalate
SMILESO=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)[O-]
InChIInChI=1S/C8H2F4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)/p-2
InChIKeyYJLVXRPNNDKMMO-UHFFFAOYSA-L
XLogP-1.03
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 5-1.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrafluorophthalate?
The IUPAC name of 3,4,5,6-tetrafluorophthalate (CID 6921563) is 3,4,5,6-tetrafluorophthalate.
What is the SMILES notation for 3,4,5,6-tetrafluorophthalate?
The canonical SMILES for 3,4,5,6-tetrafluorophthalate is O=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)[O-].
What is the InChIKey of 3,4,5,6-tetrafluorophthalate?
The InChIKey is YJLVXRPNNDKMMO-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H2F4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)/p-2.
What are the key properties of 3,4,5,6-tetrafluorophthalate?
3,4,5,6-tetrafluorophthalate has a molecular weight of 236.08 g/mol, XLogP of -1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrafluorophthalate is sourced from PubChem (CID 6921563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).