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

C21H20F6N2O8S2 — CID 22339011

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

[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] methanesulfonate (PubChem CID 22339011) has the molecular formula C21H20F6N2O8S2 and a molecular weight of 606.52 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] methanesulfonate.

Molecular Properties

• Compound Name: [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] methanesulfonate
• PubChem CID: 22339011
• Molecular Formula: C21H20F6N2O8S2
• Molecular Weight: 606.52 g/mol
• Exact Mass: 606.06
• IUPAC Name: [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] methanesulfonate
• SMILES: CS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OS(C)(=O)=O)C(F)(F)F)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C21H20F6N2O8S2/c1-38(30,31)36-28-18(20(22,23)24)14-4-8-16(9-5-14)34-12-3-13-35-17-10-6-15(7-11-17)19(21(25,26)27)29-37-39(2,32)33/h4-11H,3,12-13H2,1-2H3/b28-18-,29-19-
• InChIKey: KBFRNLFIZBUAIB-IFEPHKIBSA-N
• XLogP: 4.02
• TPSA: 129.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.52
LogP ≤ 5	4.02
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'}

Frequently Asked Questions

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

The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] methanesulfonate (CID 22339011) is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] methanesulfonate.

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

The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] methanesulfonate is CS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OS(C)(=O)=O)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-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] methanesulfonate?

The InChIKey is KBFRNLFIZBUAIB-IFEPHKIBSA-N. The full InChI is InChI=1S/C21H20F6N2O8S2/c1-38(30,31)36-28-18(20(22,23)24)14-4-8-16(9-5-14)34-12-3-13-35-17-10-6-15(7-11-17)19(21(25,26)27)29-37-39(2,32)33/h4-11H,3,12-13H2,1-2H3/b28-18-,29-19-.

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

[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] methanesulfonate has a molecular weight of 606.52 g/mol, XLogP of 4.02, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] methanesulfonate is sourced from PubChem (CID 22339011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).