[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate

C23H28F3NO5S — CID 59801392

IUPAC[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate
SMILESCCC(C)(C)C(OO)c1ccc(/C(=N\OS(=O)(=O)c2c(C)cc(C)cc2C)C(F)(F)F)cc1
InChIInChI=1S/C23H28F3NO5S/c1-7-22(5,6)21(31-28)18-10-8-17(9-11-18)20(23(24,25)26)27-32-33(29,30)19-15(3)12-14(2)13-16(19)4/h8-13,21,28H,7H2,1-6H3/b27-20+
InChIKeyZNZYPGUECDGTPO-NHFJDJAPSA-N
MW487.54 g/mol
LogP6.25
Rot. Bonds8

About [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate

[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate (PubChem CID 59801392) has the molecular formula C23H28F3NO5S and a molecular weight of 487.54 g/mol. Its IUPAC name is [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate
PubChem CID59801392
Molecular FormulaC23H28F3NO5S
Molecular Weight487.54 g/mol
Exact Mass487.16
IUPAC Name[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate
SMILESCCC(C)(C)C(OO)c1ccc(/C(=N\OS(=O)(=O)c2c(C)cc(C)cc2C)C(F)(F)F)cc1
InChIInChI=1S/C23H28F3NO5S/c1-7-22(5,6)21(31-28)18-10-8-17(9-11-18)20(23(24,25)26)27-32-33(29,30)19-15(3)12-14(2)13-16(19)4/h8-13,21,28H,7H2,1-6H3/b27-20+
InChIKeyZNZYPGUECDGTPO-NHFJDJAPSA-N
XLogP6.25
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate (CID 59801392) is [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate is CCC(C)(C)C(OO)c1ccc(/C(=N\OS(=O)(=O)c2c(C)cc(C)cc2C)C(F)(F)F)cc1.
What is the InChIKey of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is ZNZYPGUECDGTPO-NHFJDJAPSA-N. The full InChI is InChI=1S/C23H28F3NO5S/c1-7-22(5,6)21(31-28)18-10-8-17(9-11-18)20(23(24,25)26)27-32-33(29,30)19-15(3)12-14(2)13-16(19)4/h8-13,21,28H,7H2,1-6H3/b27-20+.
What are the key properties of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate?
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 487.54 g/mol, XLogP of 6.25, 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-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 59801392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).