[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate

C19H15F8NO5S — CID 59801402

About [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate

[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 59801402) has the molecular formula C19H15F8NO5S and a molecular weight of 521.38 g/mol. Its IUPAC name is [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

• Compound Name: [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate
• PubChem CID: 59801402
• Molecular Formula: C19H15F8NO5S
• Molecular Weight: 521.38 g/mol
• Exact Mass: 521.05
• IUPAC Name: [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate
• SMILES: CCC(C)C(OO)c1ccc(/C(=N\OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C(F)(F)F)cc1
• InChI: InChI=1S/C19H15F8NO5S/c1-3-8(2)16(32-29)9-4-6-10(7-5-9)18(19(25,26)27)28-33-34(30,31)17-14(23)12(21)11(20)13(22)15(17)24/h4-8,16,29H,3H2,1-2H3/b28-18+
• InChIKey: JFLUWBIUSNQYKY-MTDXEUNCSA-N
• XLogP: 5.63
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.38
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate?

The IUPAC name of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 59801402) is [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate.

What is the SMILES notation for [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate?

The canonical SMILES for [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate is CCC(C)C(OO)c1ccc(/C(=N\OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C(F)(F)F)cc1.

What is the InChIKey of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate?

The InChIKey is JFLUWBIUSNQYKY-MTDXEUNCSA-N. The full InChI is InChI=1S/C19H15F8NO5S/c1-3-8(2)16(32-29)9-4-6-10(7-5-9)18(19(25,26)27)28-33-34(30,31)17-14(23)12(21)11(20)13(22)15(17)24/h4-8,16,29H,3H2,1-2H3/b28-18+.

What are the key properties of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate?

[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 521.38 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 59801402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).