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

C33H36F6N2O6S — CID 139977476

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

[[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-octylbenzenesulfonate (PubChem CID 139977476) has the molecular formula C33H36F6N2O6S and a molecular weight of 702.71 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-octylbenzenesulfonate.

Molecular Properties

• Compound Name: [[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-octylbenzenesulfonate
• PubChem CID: 139977476
• Molecular Formula: C33H36F6N2O6S
• Molecular Weight: 702.71 g/mol
• Exact Mass: 702.22
• IUPAC Name: [[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-octylbenzenesulfonate
• SMILES: CCCCCCCCc1ccc(S(=O)(=O)ON=C(c2ccc(OCCCOc3ccc(C(=NO)C(F)(F)F)cc3)cc2)C(F)(F)F)cc1
• InChI: InChI=1S/C33H36F6N2O6S/c1-2-3-4-5-6-7-9-24-10-20-29(21-11-24)48(43,44)47-41-31(33(37,38)39)26-14-18-28(19-15-26)46-23-8-22-45-27-16-12-25(13-17-27)30(40-42)32(34,35)36/h10-21,42H,2-9,22-23H2,1H3
• InChIKey: KHZXPBQSBUAMPQ-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.71
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-octylbenzenesulfonate (CID 139977476) is [[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-octylbenzenesulfonate.

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

The canonical SMILES for [[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-octylbenzenesulfonate is CCCCCCCCc1ccc(S(=O)(=O)ON=C(c2ccc(OCCCOc3ccc(C(=NO)C(F)(F)F)cc3)cc2)C(F)(F)F)cc1.

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

The InChIKey is KHZXPBQSBUAMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F6N2O6S/c1-2-3-4-5-6-7-9-24-10-20-29(21-11-24)48(43,44)47-41-31(33(37,38)39)26-14-18-28(19-15-26)46-23-8-22-45-27-16-12-25(13-17-27)30(40-42)32(34,35)36/h10-21,42H,2-9,22-23H2,1H3.

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

[[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-octylbenzenesulfonate has a molecular weight of 702.71 g/mol, XLogP of 8.85, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-octylbenzenesulfonate is sourced from PubChem (CID 139977476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).