2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid

C15H9F4IO6S — CID 176596866

IUPAC2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid
SMILESO=C(OCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1ccc(I)cc1
InChIInChI=1S/C15H9F4IO6S/c16-9-11(18)14(27(22,23)24)12(19)10(17)13(9)25-5-6-26-15(21)7-1-3-8(20)4-2-7/h1-4H,5-6H2,(H,22,23,24)
InChIKeyIQXDVYHDWMGWJN-UHFFFAOYSA-N
MW520.19 g/mol
LogP3.33
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid (PubChem CID 176596866) has the molecular formula C15H9F4IO6S and a molecular weight of 520.19 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid
PubChem CID176596866
Molecular FormulaC15H9F4IO6S
Molecular Weight520.19 g/mol
Exact Mass519.91
IUPAC Name2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid
SMILESO=C(OCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1ccc(I)cc1
InChIInChI=1S/C15H9F4IO6S/c16-9-11(18)14(27(22,23)24)12(19)10(17)13(9)25-5-6-26-15(21)7-1-3-8(20)4-2-7/h1-4H,5-6H2,(H,22,23,24)
InChIKeyIQXDVYHDWMGWJN-UHFFFAOYSA-N
XLogP3.33
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.19
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid 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

1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid
CID 176596798
2-(4-sulfamoylphenoxy)ethyl 4-iodobenzoate
CID 34125400
2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid
CID 58030913
2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid
CID 176596739
4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 15064550
4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 153471634
2-trimethylsilylethyl 4-iodobenzoate
CID 11290981
silylmethyl 4-iodobenzoate
CID 157209971
hexadecyl 4-iodobenzoate
CID 68623259
2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid
CID 153471684
4-iodobenzenecarboperoxoic acid
CID 22125857

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid (CID 176596866) is 2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid is O=C(OCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1ccc(I)cc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid?
The InChIKey is IQXDVYHDWMGWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4IO6S/c16-9-11(18)14(27(22,23)24)12(19)10(17)13(9)25-5-6-26-15(21)7-1-3-8(20)4-2-7/h1-4H,5-6H2,(H,22,23,24).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid has a molecular weight of 520.19 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid is sourced from PubChem (CID 176596866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).