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

C22H26F3NO5S — CID 59801404

IUPAC[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate
SMILESCCC(C)C(OO)c1ccc(/C(=N\OS(=O)(=O)c2c(C)cc(C)cc2C)C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO5S/c1-6-14(3)19(30-27)17-7-9-18(10-8-17)21(22(23,24)25)26-31-32(28,29)20-15(4)11-13(2)12-16(20)5/h7-12,14,19,27H,6H2,1-5H3/b26-21+
InChIKeyNAEAMRQJVSQUGL-YYADALCUSA-N
MW473.51 g/mol
LogP5.86
Rot. Bonds8

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

[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate (PubChem CID 59801404) has the molecular formula C22H26F3NO5S and a molecular weight of 473.51 g/mol. Its IUPAC name is [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate
PubChem CID59801404
Molecular FormulaC22H26F3NO5S
Molecular Weight473.51 g/mol
Exact Mass473.15
IUPAC Name[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate
SMILESCCC(C)C(OO)c1ccc(/C(=N\OS(=O)(=O)c2c(C)cc(C)cc2C)C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO5S/c1-6-14(3)19(30-27)17-7-9-18(10-8-17)21(22(23,24)25)26-31-32(28,29)20-15(4)11-13(2)12-16(20)5/h7-12,14,19,27H,6H2,1-5H3/b26-21+
InChIKeyNAEAMRQJVSQUGL-YYADALCUSA-N
XLogP5.86
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 55.86
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'}

Analyze [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate (CID 59801404) is [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate is CCC(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-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is NAEAMRQJVSQUGL-YYADALCUSA-N. The full InChI is InChI=1S/C22H26F3NO5S/c1-6-14(3)19(30-27)17-7-9-18(10-8-17)21(22(23,24)25)26-31-32(28,29)20-15(4)11-13(2)12-16(20)5/h7-12,14,19,27H,6H2,1-5H3/b26-21+.
What are the key properties of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate?
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 473.51 g/mol, XLogP of 5.86, 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] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 59801404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).