[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate

C21H14F12N2O8S2 — CID 143602719

About [[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate

[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate (PubChem CID 143602719) has the molecular formula C21H14F12N2O8S2 and a molecular weight of 714.46 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
• PubChem CID: 143602719
• Molecular Formula: C21H14F12N2O8S2
• Molecular Weight: 714.46 g/mol
• Exact Mass: 714.00
• IUPAC Name: [[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
• SMILES: O=S(=O)(ON=C(c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)cc1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H14F12N2O8S2/c22-18(23,24)16(34-42-44(36,37)20(28,29)30)12-2-6-14(7-3-12)40-10-1-11-41-15-8-4-13(5-9-15)17(19(25,26)27)35-43-45(38,39)21(31,32)33/h2-9H,1,10-11H2/b34-16-,35-17?
• InChIKey: SNIKGVKUNKWNFN-ODDVHHJYSA-N
• XLogP: 5.80
• TPSA: 129.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.46
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?

The IUPAC name of [[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate (CID 143602719) is [[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate.

What is the SMILES notation for [[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?

The canonical SMILES for [[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate is O=S(=O)(ON=C(c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)cc1)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?

The InChIKey is SNIKGVKUNKWNFN-ODDVHHJYSA-N. The full InChI is InChI=1S/C21H14F12N2O8S2/c22-18(23,24)16(34-42-44(36,37)20(28,29)30)12-2-6-14(7-3-12)40-10-1-11-41-15-8-4-13(5-9-15)17(19(25,26)27)35-43-45(38,39)21(31,32)33/h2-9H,1,10-11H2/b34-16-,35-17?.

What are the key properties of [[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?

[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate has a molecular weight of 714.46 g/mol, XLogP of 5.80, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 143602719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).