[2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium

C16H10F3NO8S2Tl3- — CID 163584422

IUPAC[2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium
SMILESO=C(OC1C2CC3C(OS(=O)(=O)C31)C2C([O-])=NS(=O)(=O)C(F)(F)F)c1c([Tl])ccc([Tl])c1[Tl]
InChIInChI=1S/C16H11F3NO8S2.3Tl/c17-16(18,19)30(25,26)20-14(21)10-8-6-9-11(10)28-29(23,24)13(9)12(8)27-15(22)7-4-2-1-3-5-7;;;/h1-2,8-13H,6H2,(H,20,21);;;/p-1
InChIKeyGKHDUXVZJLTYNK-UHFFFAOYSA-M
MW1078.53 g/mol
LogP-3.44
Rot. Bonds4

About [2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium

[2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium (PubChem CID 163584422) has the molecular formula C16H10F3NO8S2Tl3- and a molecular weight of 1078.53 g/mol. Its IUPAC name is [2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium.

Molecular Properties

Compound Name[2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium
PubChem CID163584422
Molecular FormulaC16H10F3NO8S2Tl3-
Molecular Weight1078.53 g/mol
Exact Mass1079.90
IUPAC Name[2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium
SMILESO=C(OC1C2CC3C(OS(=O)(=O)C31)C2C([O-])=NS(=O)(=O)C(F)(F)F)c1c([Tl])ccc([Tl])c1[Tl]
InChIInChI=1S/C16H11F3NO8S2.3Tl/c17-16(18,19)30(25,26)20-14(21)10-8-6-9-11(10)28-29(23,24)13(9)12(8)27-15(22)7-4-2-1-3-5-7;;;/h1-2,8-13H,6H2,(H,20,21);;;/p-1
InChIKeyGKHDUXVZJLTYNK-UHFFFAOYSA-M
XLogP-3.44
TPSA139.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001078.53
LogP ≤ 5-3.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium?
The IUPAC name of [2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium (CID 163584422) is [2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium.
What is the SMILES notation for [2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium?
The canonical SMILES for [2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium is O=C(OC1C2CC3C(OS(=O)(=O)C31)C2C([O-])=NS(=O)(=O)C(F)(F)F)c1c([Tl])ccc([Tl])c1[Tl].
What is the InChIKey of [2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium?
The InChIKey is GKHDUXVZJLTYNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11F3NO8S2.3Tl/c17-16(18,19)30(25,26)20-14(21)10-8-6-9-11(10)28-29(23,24)13(9)12(8)27-15(22)7-4-2-1-3-5-7;;;/h1-2,8-13H,6H2,(H,20,21);;;/p-1.
What are the key properties of [2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium?
[2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium has a molecular weight of 1078.53 g/mol, XLogP of -3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(λ1-thallanyl)-3-[[2-[C-oxido-N-(trifluoromethylsulfonyl)carbonimidoyl]-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxycarbonyl]phenyl]thallium is sourced from PubChem (CID 163584422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).