(2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate

C16H10F3I3NO8S2- — CID 153287441

IUPAC(2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate
SMILESO=C(OC1C2CC3C(OS(=O)(=O)C31)C2/C([O-])=N/S(=O)(=O)C(F)(F)F)c1c(I)ccc(I)c1I
InChIInChI=1S/C16H11F3I3NO8S2/c17-16(18,19)33(28,29)23-14(24)8-4-3-5-11(8)31-32(26,27)13(5)12(4)30-15(25)9-6(20)1-2-7(21)10(9)22/h1-2,4-5,8,11-13H,3H2,(H,23,24)/p-1
InChIKeyIDMNXAZGAUQUOM-UHFFFAOYSA-M
MW846.09 g/mol
LogP2.00
Rot. Bonds4

About (2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate

(2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate (PubChem CID 153287441) has the molecular formula C16H10F3I3NO8S2- and a molecular weight of 846.09 g/mol. Its IUPAC name is (2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate.

Molecular Properties

Compound Name(2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate
PubChem CID153287441
Molecular FormulaC16H10F3I3NO8S2-
Molecular Weight846.09 g/mol
Exact Mass845.69
IUPAC Name(2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate
SMILESO=C(OC1C2CC3C(OS(=O)(=O)C31)C2/C([O-])=N/S(=O)(=O)C(F)(F)F)c1c(I)ccc(I)c1I
InChIInChI=1S/C16H11F3I3NO8S2/c17-16(18,19)33(28,29)23-14(24)8-4-3-5-11(8)31-32(26,27)13(5)12(4)30-15(25)9-6(20)1-2-7(21)10(9)22/h1-2,4-5,8,11-13H,3H2,(H,23,24)/p-1
InChIKeyIDMNXAZGAUQUOM-UHFFFAOYSA-M
XLogP2.00
TPSA139.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500846.09
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate?
The IUPAC name of (2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate (CID 153287441) is (2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate.
What is the SMILES notation for (2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate?
The canonical SMILES for (2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate is O=C(OC1C2CC3C(OS(=O)(=O)C31)C2/C([O-])=N/S(=O)(=O)C(F)(F)F)c1c(I)ccc(I)c1I.
What is the InChIKey of (2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate?
The InChIKey is IDMNXAZGAUQUOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11F3I3NO8S2/c17-16(18,19)33(28,29)23-14(24)8-4-3-5-11(8)31-32(26,27)13(5)12(4)30-15(25)9-6(20)1-2-7(21)10(9)22/h1-2,4-5,8,11-13H,3H2,(H,23,24)/p-1.
What are the key properties of (2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate?
(2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate has a molecular weight of 846.09 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5,5-dioxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboximidate is sourced from PubChem (CID 153287441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).