[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate

C23H24F6N2O5S — CID 88904998

About [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate

[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate (PubChem CID 88904998) has the molecular formula C23H24F6N2O5S and a molecular weight of 554.51 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate.

Molecular Properties

• Compound Name: [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate
• PubChem CID: 88904998
• Molecular Formula: C23H24F6N2O5S
• Molecular Weight: 554.51 g/mol
• Exact Mass: 554.13
• IUPAC Name: [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate
• SMILES: [H]/N=C(\c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)CCCC)C(F)(F)F)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C23H24F6N2O5S/c1-2-3-15-37(32,33)36-31-21(23(27,28)29)17-7-11-19(12-8-17)35-14-4-13-34-18-9-5-16(6-10-18)20(30)22(24,25)26/h5-12,30H,2-4,13-15H2,1H3/b30-20+,31-21-
• InChIKey: LDPNZZAIEWLLTM-FEGSLFPESA-N
• XLogP: 5.88
• TPSA: 98.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.51
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate?

The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate (CID 88904998) is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate.

What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate?

The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate is [H]/N=C(\c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)CCCC)C(F)(F)F)cc2)cc1)C(F)(F)F.

What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate?

The InChIKey is LDPNZZAIEWLLTM-FEGSLFPESA-N. The full InChI is InChI=1S/C23H24F6N2O5S/c1-2-3-15-37(32,33)36-31-21(23(27,28)29)17-7-11-19(12-8-17)35-14-4-13-34-18-9-5-16(6-10-18)20(30)22(24,25)26/h5-12,30H,2-4,13-15H2,1H3/b30-20+,31-21-.

What are the key properties of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate?

[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate has a molecular weight of 554.51 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate is sourced from PubChem (CID 88904998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).