4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate

C14HF4I4O5- — CID 153467994

IUPAC4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate
SMILESO=C(O)c1c(F)c(F)c(OC(=O)c2c(I)c(I)c([O-])c(I)c2I)c(F)c1F
InChIInChI=1S/C14H2F4I4O5/c15-3-1(13(24)25)4(16)6(18)12(5(3)17)27-14(26)2-7(19)9(21)11(23)10(22)8(2)20/h23H,(H,24,25)/p-1
InChIKeyHMUMIVFDQSKMLC-UHFFFAOYSA-M
MW832.76 g/mol
LogP4.65
Rot. Bonds3

About 4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate

4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate (PubChem CID 153467994) has the molecular formula C14HF4I4O5- and a molecular weight of 832.76 g/mol. Its IUPAC name is 4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate.

Molecular Properties

Compound Name4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate
PubChem CID153467994
Molecular FormulaC14HF4I4O5-
Molecular Weight832.76 g/mol
Exact Mass832.59
IUPAC Name4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate
SMILESO=C(O)c1c(F)c(F)c(OC(=O)c2c(I)c(I)c([O-])c(I)c2I)c(F)c1F
InChIInChI=1S/C14H2F4I4O5/c15-3-1(13(24)25)4(16)6(18)12(5(3)17)27-14(26)2-7(19)9(21)11(23)10(22)8(2)20/h23H,(H,24,25)/p-1
InChIKeyHMUMIVFDQSKMLC-UHFFFAOYSA-M
XLogP4.65
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500832.76
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoic acid
CID 153467993
2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid
CID 153471684
2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid
CID 154609571
2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid
CID 174246631
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
2,3,5,6-tetrafluoro-4-propoxybenzoic acid
CID 4772907
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid
CID 139985877
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
3-amino-2,5,6-trifluoro-4-methoxybenzoic acid
CID 174567363
2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid
CID 174494809

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate?
The IUPAC name of 4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate (CID 153467994) is 4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate.
What is the SMILES notation for 4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate?
The canonical SMILES for 4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate is O=C(O)c1c(F)c(F)c(OC(=O)c2c(I)c(I)c([O-])c(I)c2I)c(F)c1F.
What is the InChIKey of 4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate?
The InChIKey is HMUMIVFDQSKMLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H2F4I4O5/c15-3-1(13(24)25)4(16)6(18)12(5(3)17)27-14(26)2-7(19)9(21)11(23)10(22)8(2)20/h23H,(H,24,25)/p-1.
What are the key properties of 4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate?
4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate has a molecular weight of 832.76 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate is sourced from PubChem (CID 153467994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).