[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate

C34H33F3N2O10S2 — CID 118446506

About [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate

[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate (PubChem CID 118446506) has the molecular formula C34H33F3N2O10S2 and a molecular weight of 750.77 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate.

Molecular Properties

• Compound Name: [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
• PubChem CID: 118446506
• Molecular Formula: C34H33F3N2O10S2
• Molecular Weight: 750.77 g/mol
• Exact Mass: 750.15
• IUPAC Name: [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
• SMILES: COc1ccc(S(=O)(=O)O/N=C(/c2ccc(OCCCOc3ccc(/C(C)=N/OS(=O)(=O)Cc4ccc(CO)cc4)cc3)cc2)C(F)(F)F)cc1
• InChI: InChI=1S/C34H33F3N2O10S2/c1-24(38-48-50(41,42)23-26-6-4-25(22-40)5-7-26)27-8-12-30(13-9-27)46-20-3-21-47-31-14-10-28(11-15-31)33(34(35,36)37)39-49-51(43,44)32-18-16-29(45-2)17-19-32/h4-19,40H,3,20-23H2,1-2H3/b38-24+,39-33-
• InChIKey: AJQREEYFKSOSQV-DPHZEXBISA-N
• XLogP: 5.98
• TPSA: 159.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.77
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate?

The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate (CID 118446506) is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate.

What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate?

The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)O/N=C(/c2ccc(OCCCOc3ccc(/C(C)=N/OS(=O)(=O)Cc4ccc(CO)cc4)cc3)cc2)C(F)(F)F)cc1.

What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate?

The InChIKey is AJQREEYFKSOSQV-DPHZEXBISA-N. The full InChI is InChI=1S/C34H33F3N2O10S2/c1-24(38-48-50(41,42)23-26-6-4-25(22-40)5-7-26)27-8-12-30(13-9-27)46-20-3-21-47-31-14-10-28(11-15-31)33(34(35,36)37)39-49-51(43,44)32-18-16-29(45-2)17-19-32/h4-19,40H,3,20-23H2,1-2H3/b38-24+,39-33-.

What are the key properties of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate?

[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate has a molecular weight of 750.77 g/mol, XLogP of 5.98, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate is sourced from PubChem (CID 118446506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).