2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid

C22H13F4IO9S — CID 153471573

IUPAC2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1ccc(I)c(OC(=O)C2C3CC4OC(=O)C2C4C3)c1
InChIInChI=1S/C22H13F4IO9S/c23-14-16(25)19(37(31,32)33)17(26)15(24)18(14)36-20(28)6-1-2-9(27)11(4-6)35-21(29)12-7-3-8-10(5-7)34-22(30)13(8)12/h1-2,4,7-8,10,12-13H,3,5H2,(H,31,32,33)
InChIKeyXEMPONNDXOQZRF-UHFFFAOYSA-N
MW656.30 g/mol
LogP3.42
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid (PubChem CID 153471573) has the molecular formula C22H13F4IO9S and a molecular weight of 656.30 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid
PubChem CID153471573
Molecular FormulaC22H13F4IO9S
Molecular Weight656.30 g/mol
Exact Mass655.93
IUPAC Name2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1ccc(I)c(OC(=O)C2C3CC4OC(=O)C2C4C3)c1
InChIInChI=1S/C22H13F4IO9S/c23-14-16(25)19(37(31,32)33)17(26)15(24)18(14)36-20(28)6-1-2-9(27)11(4-6)35-21(29)12-7-3-8-10(5-7)34-22(30)13(8)12/h1-2,4,7-8,10,12-13H,3,5H2,(H,31,32,33)
InChIKeyXEMPONNDXOQZRF-UHFFFAOYSA-N
XLogP3.42
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid (CID 153471573) is 2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1ccc(I)c(OC(=O)C2C3CC4OC(=O)C2C4C3)c1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid?
The InChIKey is XEMPONNDXOQZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4IO9S/c23-14-16(25)19(37(31,32)33)17(26)15(24)18(14)36-20(28)6-1-2-9(27)11(4-6)35-21(29)12-7-3-8-10(5-7)34-22(30)13(8)12/h1-2,4,7-8,10,12-13H,3,5H2,(H,31,32,33).
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid has a molecular weight of 656.30 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 153471573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).