[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate

C33H32F18N2O10S2 — CID 20734575

About [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate

[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate (PubChem CID 20734575) has the molecular formula C33H32F18N2O10S2 and a molecular weight of 1022.72 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate.

Molecular Properties

• Compound Name: [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate
• PubChem CID: 20734575
• Molecular Formula: C33H32F18N2O10S2
• Molecular Weight: 1022.72 g/mol
• Exact Mass: 1022.12
• IUPAC Name: [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate
• SMILES: CC(C)(C)OC(F)(F)C(F)(C(F)(F)F)S(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)OC(C)(C)C)C(F)(F)F)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C33H32F18N2O10S2/c1-24(2,3)60-32(48,49)28(40,30(42,43)44)64(54,55)62-52-22(26(34,35)36)18-8-12-20(13-9-18)58-16-7-17-59-21-14-10-19(11-15-21)23(27(37,38)39)53-63-65(56,57)29(41,31(45,46)47)33(50,51)61-25(4,5)6/h8-15H,7,16-17H2,1-6H3/b52-22-,53-23-
• InChIKey: HIOQVDGPFJCZRJ-ACZPXCGASA-N
• XLogP: 10.03
• TPSA: 148.38 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.72
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate?

The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate (CID 20734575) is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate.

What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate?

The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate is CC(C)(C)OC(F)(F)C(F)(C(F)(F)F)S(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)OC(C)(C)C)C(F)(F)F)cc2)cc1)C(F)(F)F.

What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate?

The InChIKey is HIOQVDGPFJCZRJ-ACZPXCGASA-N. The full InChI is InChI=1S/C33H32F18N2O10S2/c1-24(2,3)60-32(48,49)28(40,30(42,43)44)64(54,55)62-52-22(26(34,35)36)18-8-12-20(13-9-18)58-16-7-17-59-21-14-10-19(11-15-21)23(27(37,38)39)53-63-65(56,57)29(41,31(45,46)47)33(50,51)61-25(4,5)6/h8-15H,7,16-17H2,1-6H3/b52-22-,53-23-.

What are the key properties of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate?

[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate has a molecular weight of 1022.72 g/mol, XLogP of 10.03, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate is sourced from PubChem (CID 20734575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).