4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C21H14F4IO7S- — CID 153471600

IUPAC4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(I)c(OC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C21H15F4IO7S/c22-14-16(24)19(34(29,30)31)17(25)15(23)18(14)33-20(27)10-3-4-12(26)13(7-10)32-21(28)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,29,30,31)/p-1
InChIKeyAOXXAZQMVOMSOO-UHFFFAOYSA-M
MW613.30 g/mol
LogP4.31
Rot. Bonds5

About 4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471600) has the molecular formula C21H14F4IO7S- and a molecular weight of 613.30 g/mol. Its IUPAC name is 4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID153471600
Molecular FormulaC21H14F4IO7S-
Molecular Weight613.30 g/mol
Exact Mass612.94
IUPAC Name4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(I)c(OC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C21H15F4IO7S/c22-14-16(24)19(34(29,30)31)17(25)15(23)18(14)33-20(27)10-3-4-12(26)13(7-10)32-21(28)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,29,30,31)/p-1
InChIKeyAOXXAZQMVOMSOO-UHFFFAOYSA-M
XLogP4.31
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.30
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
2-[3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 132267711
2-[3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 132267877
2-[3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140828205
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
CID 149422444
4-[3-(Cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471567
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
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-(2-iodobenzoyl)oxybenzenesulfonate
CID 153471584
4-(3-Acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471587
2,3,5,6-Tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
CID 153471597
4-[2-(Cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471616

Frequently Asked Questions

What is the IUPAC name of 4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471600) is 4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(I)c(OC(=O)C2CC3CCC2C3)c1.
What is the InChIKey of 4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is AOXXAZQMVOMSOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15F4IO7S/c22-14-16(24)19(34(29,30)31)17(25)15(23)18(14)33-20(27)10-3-4-12(26)13(7-10)32-21(28)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,29,30,31)/p-1.
What are the key properties of 4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 613.30 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).