[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate

C22H22F6N2O6S — CID 20670621

About [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate

[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate (PubChem CID 20670621) has the molecular formula C22H22F6N2O6S and a molecular weight of 556.48 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate.

Molecular Properties

• Compound Name: [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate
• PubChem CID: 20670621
• Molecular Formula: C22H22F6N2O6S
• Molecular Weight: 556.48 g/mol
• Exact Mass: 556.11
• IUPAC Name: [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate
• SMILES: CCCS(=O)(=O)O/N=C(/c1ccc(OCCOc2ccc(/C(=N/OC)C(F)(F)F)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C22H22F6N2O6S/c1-3-14-37(31,32)36-30-20(22(26,27)28)16-6-10-18(11-7-16)35-13-12-34-17-8-4-15(5-9-17)19(29-33-2)21(23,24)25/h4-11H,3,12-14H2,1-2H3/b29-19-,30-20-
• InChIKey: CAGWCSUEFSUVOG-NAZWXXJZSA-N
• XLogP: 5.08
• TPSA: 95.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.48
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate?

The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate (CID 20670621) is [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate.

What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate?

The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate is CCCS(=O)(=O)O/N=C(/c1ccc(OCCOc2ccc(/C(=N/OC)C(F)(F)F)cc2)cc1)C(F)(F)F.

What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate?

The InChIKey is CAGWCSUEFSUVOG-NAZWXXJZSA-N. The full InChI is InChI=1S/C22H22F6N2O6S/c1-3-14-37(31,32)36-30-20(22(26,27)28)16-6-10-18(11-7-16)35-13-12-34-17-8-4-15(5-9-17)19(29-33-2)21(23,24)25/h4-11H,3,12-14H2,1-2H3/b29-19-,30-20-.

What are the key properties of [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate?

[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate has a molecular weight of 556.48 g/mol, XLogP of 5.08, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate is sourced from PubChem (CID 20670621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).