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

C22H12F4IO9S- — CID 153471572

IUPAC2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonate
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)/p-1
InChIKeyXEMPONNDXOQZRF-UHFFFAOYSA-M
MW655.29 g/mol
LogP3.07
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]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonate (PubChem CID 153471572) has the molecular formula C22H12F4IO9S- and a molecular weight of 655.29 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]oxybenzenesulfonate.

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]oxybenzenesulfonate
PubChem CID153471572
Molecular FormulaC22H12F4IO9S-
Molecular Weight655.29 g/mol
Exact Mass654.92
IUPAC Name2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonate
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)/p-1
InChIKeyXEMPONNDXOQZRF-UHFFFAOYSA-M
XLogP3.07
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonate with MolForge

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Related Compounds

3,3,3-Trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonic acid
CID 132267715
3,3,3-Trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 132267873
3,3,3-Trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 138553850
3,3,3-Trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140828246
4-[5-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471570
2,3,5,6-Tetrafluoro-4-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate
CID 153471581
2,3,5,6-Tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
CID 153471597
4-[3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471600
2,3,5,6-Tetrafluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 153471637
2,3,5,6-Tetrafluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 153471678
4-[5,5-Dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471702
2,3,5,6-Tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
CID 153471715

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]oxybenzenesulfonate?
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]oxybenzenesulfonate (CID 153471572) is 2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonate.
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]oxybenzenesulfonate?
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]oxybenzenesulfonate 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]oxybenzenesulfonate?
The InChIKey is XEMPONNDXOQZRF-UHFFFAOYSA-M. 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)/p-1.
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]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxybenzenesulfonate has a molecular weight of 655.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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]oxybenzenesulfonate is sourced from PubChem (CID 153471572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).