4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

About 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471702) has the molecular formula C21H10F4I3O10S2- and a molecular weight of 943.14 g/mol. Its IUPAC name is 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name	4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID	153471702
Molecular Formula	C21H10F4I3O10S2-
Molecular Weight	943.14 g/mol
Exact Mass	942.68
IUPAC Name	4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILES	O=C(OC1C2CC3C1OS(=O)(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I
InChI	InChI=1S/C21H11F4I3O10S2/c22-10-12(24)19(39(31,32)33)13(25)11(23)17(10)37-21(30)9-5-3-7-16(38-40(34,35)18(7)9)15(5)36-20(29)6-1-4(26)2-8(27)14(6)28/h1-2,5,7,9,15-16,18H,3H2,(H,31,32,33)/p-1
InChIKey	IAQXWKSZJWTPQJ-UHFFFAOYSA-M
XLogP	3.45
TPSA	153.17 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	943.14
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The IUPAC name of 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471702) is 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

What is the SMILES notation for 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The canonical SMILES for 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(OC1C2CC3C1OS(=O)(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.

What is the InChIKey of 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The InChIKey is IAQXWKSZJWTPQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H11F4I3O10S2/c22-10-12(24)19(39(31,32)33)13(25)11(23)17(10)37-21(30)9-5-3-7-16(38-40(34,35)18(7)9)15(5)36-20(29)6-1-4(26)2-8(27)14(6)28/h1-2,5,7,9,15-16,18H,3H2,(H,31,32,33)/p-1.

What are the key properties of 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 943.14 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).