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

C17H10F3I3NO7S- — CID 171407098

IUPAC(2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carboximidate
SMILESO=C(OC1C2CC3C(OC(=O)C31)C2/C([O-])=N/S(=O)(=O)C(F)(F)F)c1cc(I)cc(I)c1I
InChIInChI=1S/C17H11F3I3NO7S/c18-17(19,20)32(28,29)24-14(25)9-5-3-6-10(16(27)31-12(6)9)13(5)30-15(26)7-1-4(21)2-8(22)11(7)23/h1-2,5-6,9-10,12-13H,3H2,(H,24,25)/p-1
InChIKeyKNFZZRFLSIGQNJ-UHFFFAOYSA-M
MW810.04 g/mol
LogP2.44
Rot. Bonds4

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

(2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carboximidate (PubChem CID 171407098) has the molecular formula C17H10F3I3NO7S- and a molecular weight of 810.04 g/mol. Its IUPAC name is (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carboximidate.

Molecular Properties

Compound Name(2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carboximidate
PubChem CID171407098
Molecular FormulaC17H10F3I3NO7S-
Molecular Weight810.04 g/mol
Exact Mass809.73
IUPAC Name(2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carboximidate
SMILESO=C(OC1C2CC3C(OC(=O)C31)C2/C([O-])=N/S(=O)(=O)C(F)(F)F)c1cc(I)cc(I)c1I
InChIInChI=1S/C17H11F3I3NO7S/c18-17(19,20)32(28,29)24-14(25)9-5-3-6-10(16(27)31-12(6)9)13(5)30-15(26)7-1-4(21)2-8(22)11(7)23/h1-2,5-6,9-10,12-13H,3H2,(H,24,25)/p-1
InChIKeyKNFZZRFLSIGQNJ-UHFFFAOYSA-M
XLogP2.44
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500810.04
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carboximidate?
The IUPAC name of (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carboximidate (CID 171407098) is (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carboximidate.
What is the SMILES notation for (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carboximidate?
The canonical SMILES for (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carboximidate is O=C(OC1C2CC3C(OC(=O)C31)C2/C([O-])=N/S(=O)(=O)C(F)(F)F)c1cc(I)cc(I)c1I.
What is the InChIKey of (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carboximidate?
The InChIKey is KNFZZRFLSIGQNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11F3I3NO7S/c18-17(19,20)32(28,29)24-14(25)9-5-3-6-10(16(27)31-12(6)9)13(5)30-15(26)7-1-4(21)2-8(22)11(7)23/h1-2,5-6,9-10,12-13H,3H2,(H,24,25)/p-1.
What are the key properties of (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carboximidate?
(2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carboximidate has a molecular weight of 810.04 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carboximidate is sourced from PubChem (CID 171407098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).