[(Z)-[1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C39H44F6N2O9S2 — CID 87413028

About [(Z)-[1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[(Z)-[1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 87413028) has the molecular formula C39H44F6N2O9S2 and a molecular weight of 862.91 g/mol. Its IUPAC name is [(Z)-[1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

• Compound Name: [(Z)-[1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• PubChem CID: 87413028
• Molecular Formula: C39H44F6N2O9S2
• Molecular Weight: 862.91 g/mol
• Exact Mass: 862.24
• IUPAC Name: [(Z)-[1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• SMILES: CC1(C)C2CCC1(C/C(=N\OS(=O)C(F)(F)F)c1ccc(OCCCOc3ccc(/C(=N/OS(=O)(=O)CC45CCC(CC4=O)C5(C)C)C(F)(F)F)cc3)cc1)C(=O)C2
• InChI: InChI=1S/C39H44F6N2O9S2/c1-34(2)26-14-16-36(34,31(48)20-26)22-30(46-55-57(50)39(43,44)45)24-6-10-28(11-7-24)53-18-5-19-54-29-12-8-25(9-13-29)33(38(40,41)42)47-56-58(51,52)23-37-17-15-27(21-32(37)49)35(37,3)4/h6-13,26-27H,5,14-23H2,1-4H3/b46-30+,47-33-
• InChIKey: MLCLCEHZBVZLDU-XRUMZPGASA-N
• XLogP: 8.23
• TPSA: 146.99 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.91
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The IUPAC name of [(Z)-[1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 87413028) is [(Z)-[1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

What is the SMILES notation for [(Z)-[1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The canonical SMILES for [(Z)-[1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(C/C(=N\OS(=O)C(F)(F)F)c1ccc(OCCCOc3ccc(/C(=N/OS(=O)(=O)CC45CCC(CC4=O)C5(C)C)C(F)(F)F)cc3)cc1)C(=O)C2.

What is the InChIKey of [(Z)-[1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The InChIKey is MLCLCEHZBVZLDU-XRUMZPGASA-N. The full InChI is InChI=1S/C39H44F6N2O9S2/c1-34(2)26-14-16-36(34,31(48)20-26)22-30(46-55-57(50)39(43,44)45)24-6-10-28(11-7-24)53-18-5-19-54-29-12-8-25(9-13-29)33(38(40,41)42)47-56-58(51,52)23-37-17-15-27(21-32(37)49)35(37,3)4/h6-13,26-27H,5,14-23H2,1-4H3/b46-30+,47-33-.

What are the key properties of [(Z)-[1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

[(Z)-[1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 862.91 g/mol, XLogP of 8.23, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[1-[4-[3-[4-[(E)-C-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl]-N-(trifluoromethylsulfinyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 87413028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).