[[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate

C53H45F7N6O15S3 — CID 76822855

About [[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate

[[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 76822855) has the molecular formula C53H45F7N6O15S3 and a molecular weight of 1235.16 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate
• PubChem CID: 76822855
• Molecular Formula: C53H45F7N6O15S3
• Molecular Weight: 1235.16 g/mol
• Exact Mass: 1234.20
• IUPAC Name: [[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)ON=C(F)c2ccc(OCCn3c(=O)n(CCOc4ccc(C(=NOS(=O)(=O)c5ccc(C)cc5)C(F)(F)F)cc4)c(=O)n(CCOc4ccc(C(=NOS(=O)(=O)c5ccc(C)cc5)C(F)(F)F)cc4)c3=O)cc2)cc1
• InChI: InChI=1S/C53H45F7N6O15S3/c1-34-4-22-43(23-5-34)82(70,71)79-61-46(52(55,56)57)37-10-16-40(17-11-37)76-31-28-64-49(67)65(29-32-77-41-18-12-38(13-19-41)47(53(58,59)60)62-80-83(72,73)44-24-6-35(2)7-25-44)51(69)66(50(64)68)30-33-78-42-20-14-39(15-21-42)48(54)63-81-84(74,75)45-26-8-36(3)9-27-45/h4-27H,28-33H2,1-3H3
• InChIKey: XXKSCANDEDGIEA-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 260.88 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.16
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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 [[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate?

The IUPAC name of [[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate (CID 76822855) is [[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate.

What is the SMILES notation for [[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate?

The canonical SMILES for [[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON=C(F)c2ccc(OCCn3c(=O)n(CCOc4ccc(C(=NOS(=O)(=O)c5ccc(C)cc5)C(F)(F)F)cc4)c(=O)n(CCOc4ccc(C(=NOS(=O)(=O)c5ccc(C)cc5)C(F)(F)F)cc4)c3=O)cc2)cc1.

What is the InChIKey of [[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate?

The InChIKey is XXKSCANDEDGIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45F7N6O15S3/c1-34-4-22-43(23-5-34)82(70,71)79-61-46(52(55,56)57)37-10-16-40(17-11-37)76-31-28-64-49(67)65(29-32-77-41-18-12-38(13-19-41)47(53(58,59)60)62-80-83(72,73)44-24-6-35(2)7-25-44)51(69)66(50(64)68)30-33-78-42-20-14-39(15-21-42)48(54)63-81-84(74,75)45-26-8-36(3)9-27-45/h4-27H,28-33H2,1-3H3.

What are the key properties of [[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate?

[[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 1235.16 g/mol, XLogP of 7.71, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[2,2,2-trifluoro-1-[4-[2-[3-[2-[4-[C-fluoro-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]phenoxy]ethyl]-5-[2-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 76822855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).