[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate

C33H31F3N2O8S2 — CID 58214219

About [(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate

[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate (PubChem CID 58214219) has the molecular formula C33H31F3N2O8S2 and a molecular weight of 704.75 g/mol. Its IUPAC name is [(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate
• PubChem CID: 58214219
• Molecular Formula: C33H31F3N2O8S2
• Molecular Weight: 704.75 g/mol
• Exact Mass: 704.15
• IUPAC Name: [(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate
• SMILES: C/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3ccc(C)cc3)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C33H31F3N2O8S2/c1-23-5-17-30(18-6-23)47(39,40)45-37-25(3)26-9-13-28(14-10-26)43-21-4-22-44-29-15-11-27(12-16-29)32(33(34,35)36)38-46-48(41,42)31-19-7-24(2)8-20-31/h5-20H,4,21-22H2,1-3H3/b37-25+,38-32-
• InChIKey: NUISMPWNWNRFJA-YGEWGZTDSA-N
• XLogP: 6.95
• TPSA: 129.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.75
LogP ≤ 5	6.95
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 [(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate?

The IUPAC name of [(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate (CID 58214219) is [(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate.

What is the SMILES notation for [(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate?

The canonical SMILES for [(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate is C/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3ccc(C)cc3)C(F)(F)F)cc2)cc1.

What is the InChIKey of [(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate?

The InChIKey is NUISMPWNWNRFJA-YGEWGZTDSA-N. The full InChI is InChI=1S/C33H31F3N2O8S2/c1-23-5-17-30(18-6-23)47(39,40)45-37-25(3)26-9-13-28(14-10-26)43-21-4-22-44-29-15-11-27(12-16-29)32(33(34,35)36)38-46-48(41,42)31-19-7-24(2)8-20-31/h5-20H,4,21-22H2,1-3H3/b37-25+,38-32-.

What are the key properties of [(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate?

[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate has a molecular weight of 704.75 g/mol, XLogP of 6.95, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 58214219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).