2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

C17H9F5I3O11S2- — CID 164728109

IUPAC2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESO=C(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C17H10F5I3O11S2/c18-16(19,20)15(17(21,22)38(30,31)32)35-14(27)6-8-9(10-11(33-8)12(6)37(28,29)36-10)34-13(26)4-1-3(23)2-5(24)7(4)25/h1-2,6,8-12,15H,(H,30,31,32)/p-1
InChIKeyAIEQYIFCFDFQBK-UHFFFAOYSA-M
MW929.08 g/mol
LogP2.13
Rot. Bonds6

About 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 164728109) has the molecular formula C17H9F5I3O11S2- and a molecular weight of 929.08 g/mol. Its IUPAC name is 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID164728109
Molecular FormulaC17H9F5I3O11S2-
Molecular Weight929.08 g/mol
Exact Mass928.66
IUPAC Name2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESO=C(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C17H10F5I3O11S2/c18-16(19,20)15(17(21,22)38(30,31)32)35-14(27)6-8-9(10-11(33-8)12(6)37(28,29)36-10)34-13(26)4-1-3(23)2-5(24)7(4)25/h1-2,6,8-12,15H,(H,30,31,32)/p-1
InChIKeyAIEQYIFCFDFQBK-UHFFFAOYSA-M
XLogP2.13
TPSA162.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.08
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 164728109) is 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is O=C(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.
What is the InChIKey of 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is AIEQYIFCFDFQBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H10F5I3O11S2/c18-16(19,20)15(17(21,22)38(30,31)32)35-14(27)6-8-9(10-11(33-8)12(6)37(28,29)36-10)34-13(26)4-1-3(23)2-5(24)7(4)25/h1-2,6,8-12,15H,(H,30,31,32)/p-1.
What are the key properties of 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 929.08 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 164728109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).