[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C21H11F8NO7S2 — CID 20811040

About [4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 20811040) has the molecular formula C21H11F8NO7S2 and a molecular weight of 605.44 g/mol. Its IUPAC name is [4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
• PubChem CID: 20811040
• Molecular Formula: C21H11F8NO7S2
• Molecular Weight: 605.44 g/mol
• Exact Mass: 604.98
• IUPAC Name: [4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
• SMILES: COc1ccc(/C(=N/OS(=O)(=O)c2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)C(F)(F)F)cc1
• InChI: InChI=1S/C21H11F8NO7S2/c1-35-11-4-2-10(3-5-11)20(21(27,28)29)30-37-38(31,32)13-8-6-12(7-9-13)36-39(33,34)19-17(25)15(23)14(22)16(24)18(19)26/h2-9H,1H3/b30-20-
• InChIKey: ZRHZIHWDKLREQV-COEJQBHMSA-N
• XLogP: 4.83
• TPSA: 108.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.44
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

The IUPAC name of [4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 20811040) is [4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

What is the SMILES notation for [4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

The canonical SMILES for [4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate is COc1ccc(/C(=N/OS(=O)(=O)c2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)C(F)(F)F)cc1.

What is the InChIKey of [4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

The InChIKey is ZRHZIHWDKLREQV-COEJQBHMSA-N. The full InChI is InChI=1S/C21H11F8NO7S2/c1-35-11-4-2-10(3-5-11)20(21(27,28)29)30-37-38(31,32)13-8-6-12(7-9-13)36-39(33,34)19-17(25)15(23)14(22)16(24)18(19)26/h2-9H,1H3/b30-20-.

What are the key properties of [4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 605.44 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 20811040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).