(2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate

C16H8F3I3NO8S- — CID 153287350

IUPAC(2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate
SMILESO=C(OC1C2OC3C(OC(=O)C31)C2/C([O-])=N/S(=O)(=O)C(F)(F)F)c1c(I)ccc(I)c1I
InChIInChI=1S/C16H9F3I3NO8S/c17-16(18,19)32(27,28)23-13(24)6-9-12(7-11(29-9)10(6)30-15(7)26)31-14(25)5-3(20)1-2-4(21)8(5)22/h1-2,6-7,9-12H,(H,23,24)/p-1
InChIKeyGPMPXDCKRYSDQP-UHFFFAOYSA-M
MW812.01 g/mol
LogP1.57
Rot. Bonds4

About (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate

(2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate (PubChem CID 153287350) has the molecular formula C16H8F3I3NO8S- and a molecular weight of 812.01 g/mol. Its IUPAC name is (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate.

Molecular Properties

Compound Name(2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate
PubChem CID153287350
Molecular FormulaC16H8F3I3NO8S-
Molecular Weight812.01 g/mol
Exact Mass811.71
IUPAC Name(2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate
SMILESO=C(OC1C2OC3C(OC(=O)C31)C2/C([O-])=N/S(=O)(=O)C(F)(F)F)c1c(I)ccc(I)c1I
InChIInChI=1S/C16H9F3I3NO8S/c17-16(18,19)32(27,28)23-13(24)6-9-12(7-11(29-9)10(6)30-15(7)26)31-14(25)5-3(20)1-2-4(21)8(5)22/h1-2,6-7,9-12H,(H,23,24)/p-1
InChIKeyGPMPXDCKRYSDQP-UHFFFAOYSA-M
XLogP1.57
TPSA131.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500812.01
LogP ≤ 51.57
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'}

Analyze (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate?
The IUPAC name of (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate (CID 153287350) is (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate.
What is the SMILES notation for (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate?
The canonical SMILES for (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate is O=C(OC1C2OC3C(OC(=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-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate?
The InChIKey is GPMPXDCKRYSDQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H9F3I3NO8S/c17-16(18,19)32(27,28)23-13(24)6-9-12(7-11(29-9)10(6)30-15(7)26)31-14(25)5-3(20)1-2-4(21)8(5)22/h1-2,6-7,9-12H,(H,23,24)/p-1.
What are the key properties of (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate?
(2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate has a molecular weight of 812.01 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate is sourced from PubChem (CID 153287350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).