5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid

C14H5F5O4 — CID 177395846

IUPAC5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C14H5F5O4/c15-8-7(9(16)11(18)12(19)10(8)17)4-1-5(13(20)21)3-6(2-4)14(22)23/h1-3H,(H,20,21)(H,22,23)
InChIKeyWQZMGYMIEWCQLA-UHFFFAOYSA-N
MW332.18 g/mol
LogP3.45
Rot. Bonds3

About 5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid

5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid (PubChem CID 177395846) has the molecular formula C14H5F5O4 and a molecular weight of 332.18 g/mol. Its IUPAC name is 5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid
PubChem CID177395846
Molecular FormulaC14H5F5O4
Molecular Weight332.18 g/mol
Exact Mass332.01
IUPAC Name5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C14H5F5O4/c15-8-7(9(16)11(18)12(19)10(8)17)4-1-5(13(20)21)3-6(2-4)14(22)23/h1-3H,(H,20,21)(H,22,23)
InChIKeyWQZMGYMIEWCQLA-UHFFFAOYSA-N
XLogP3.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.45
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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Related Compounds

benzene-1,3,5-tricarboxylic acid;2,3,4,5,6-pentafluorophenol
CID 158155753
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid
CID 118103007
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
CID 53228361
5-[4-(3,5-dicarboxyphenyl)-2,3,5,6-tetramethoxyphenyl]benzene-1,3-dicarboxylic acid
CID 163207086
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid (CID 177395846) is 5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid?
The InChIKey is WQZMGYMIEWCQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F5O4/c15-8-7(9(16)11(18)12(19)10(8)17)4-1-5(13(20)21)3-6(2-4)14(22)23/h1-3H,(H,20,21)(H,22,23).
What are the key properties of 5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid?
5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid has a molecular weight of 332.18 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 177395846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).