[1-[4-[2-[3,5-bis[2-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate

C54H48F6N6O15S3 — CID 58616588

About [1-[4-[2-[3,5-bis[2-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate

[1-[4-[2-[3,5-bis[2-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate (PubChem CID 58616588) has the molecular formula C54H48F6N6O15S3 and a molecular weight of 1231.19 g/mol. Its IUPAC name is [1-[4-[2-[3,5-bis[2-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [1-[4-[2-[3,5-bis[2-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate
• PubChem CID: 58616588
• Molecular Formula: C54H48F6N6O15S3
• Molecular Weight: 1231.19 g/mol
• Exact Mass: 1230.22
• IUPAC Name: [1-[4-[2-[3,5-bis[2-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate
• SMILES: CC(=NOS(=O)(=O)c1ccc(C)cc1)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)c4ccc(C)cc4)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)c4ccc(C)cc4)C(F)(F)F)cc3)c2=O)cc1
• InChI: InChI=1S/C54H48F6N6O15S3/c1-35-5-23-45(24-6-35)82(70,71)79-61-38(4)39-11-17-42(18-12-39)76-32-29-64-50(67)65(30-33-77-43-19-13-40(14-20-43)48(53(55,56)57)62-80-83(72,73)46-25-7-36(2)8-26-46)52(69)66(51(64)68)31-34-78-44-21-15-41(16-22-44)49(54(58,59)60)63-81-84(74,75)47-27-9-37(3)10-28-47/h5-28H,29-34H2,1-4H3/b61-38?,62-48-,63-49-
• InChIKey: NXINJIZQGSLYLF-SPPDHTMXSA-N
• XLogP: 7.81
• 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	1231.19
LogP ≤ 5	7.81
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 [1-[4-[2-[3,5-bis[2-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate?

The IUPAC name of [1-[4-[2-[3,5-bis[2-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate (CID 58616588) is [1-[4-[2-[3,5-bis[2-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate.

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

The canonical SMILES for [1-[4-[2-[3,5-bis[2-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate is CC(=NOS(=O)(=O)c1ccc(C)cc1)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)c4ccc(C)cc4)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)c4ccc(C)cc4)C(F)(F)F)cc3)c2=O)cc1.

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

The InChIKey is NXINJIZQGSLYLF-SPPDHTMXSA-N. The full InChI is InChI=1S/C54H48F6N6O15S3/c1-35-5-23-45(24-6-35)82(70,71)79-61-38(4)39-11-17-42(18-12-39)76-32-29-64-50(67)65(30-33-77-43-19-13-40(14-20-43)48(53(55,56)57)62-80-83(72,73)46-25-7-36(2)8-26-46)52(69)66(51(64)68)31-34-78-44-21-15-41(16-22-44)49(54(58,59)60)63-81-84(74,75)47-27-9-37(3)10-28-47/h5-28H,29-34H2,1-4H3/b61-38?,62-48-,63-49-.

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

[1-[4-[2-[3,5-bis[2-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate has a molecular weight of 1231.19 g/mol, XLogP of 7.81, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-[3,5-bis[2-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 58616588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).