cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)

C14H2CdF10O4 — CID 135046490

IUPACcadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1F.O=C(O)c1c(F)c(F)c(F)c(F)c1F.[Cd]
InChIInChI=1S/2C7HF5O2.Cd/c2*8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;/h2*(H,13,14);
InChIKeyKKXNQOYWBUHJPZ-UHFFFAOYSA-N
MW536.56 g/mol
LogP4.16
Rot. Bonds2

About cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)

cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid) (PubChem CID 135046490) has the molecular formula C14H2CdF10O4 and a molecular weight of 536.56 g/mol. Its IUPAC name is cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid).

Molecular Properties

Compound Namecadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
PubChem CID135046490
Molecular FormulaC14H2CdF10O4
Molecular Weight536.56 g/mol
Exact Mass537.88
IUPAC Namecadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1F.O=C(O)c1c(F)c(F)c(F)c(F)c1F.[Cd]
InChIInChI=1S/2C7HF5O2.Cd/c2*8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;/h2*(H,13,14);
InChIKeyKKXNQOYWBUHJPZ-UHFFFAOYSA-N
XLogP4.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)?
The IUPAC name of cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid) (CID 135046490) is cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid).
What is the SMILES notation for cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)?
The canonical SMILES for cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid) is O=C(O)c1c(F)c(F)c(F)c(F)c1F.O=C(O)c1c(F)c(F)c(F)c(F)c1F.[Cd].
What is the InChIKey of cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)?
The InChIKey is KKXNQOYWBUHJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7HF5O2.Cd/c2*8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;/h2*(H,13,14);.
What are the key properties of cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)?
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid) has a molecular weight of 536.56 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid) is sourced from PubChem (CID 135046490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).