[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate

C20H20F5NO5S — CID 59801391

IUPAC[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCCC(C)(C)C(OO)c1ccc(/C(C)=N\OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C20H20F5NO5S/c1-5-20(3,4)19(30-27)12-8-6-11(7-9-12)10(2)26-31-32(28,29)18-16(24)14(22)13(21)15(23)17(18)25/h6-9,19,27H,5H2,1-4H3/b26-10-
InChIKeyHPPCXMRMKOTORF-KALUYTGESA-N
MW481.44 g/mol
LogP5.48
Rot. Bonds8

About [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate

[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 59801391) has the molecular formula C20H20F5NO5S and a molecular weight of 481.44 g/mol. Its IUPAC name is [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID59801391
Molecular FormulaC20H20F5NO5S
Molecular Weight481.44 g/mol
Exact Mass481.10
IUPAC Name[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCCC(C)(C)C(OO)c1ccc(/C(C)=N\OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C20H20F5NO5S/c1-5-20(3,4)19(30-27)12-8-6-11(7-9-12)10(2)26-31-32(28,29)18-16(24)14(22)13(21)15(23)17(18)25/h6-9,19,27H,5H2,1-4H3/b26-10-
InChIKeyHPPCXMRMKOTORF-KALUYTGESA-N
XLogP5.48
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 59801391) is [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate is CCC(C)(C)C(OO)c1ccc(/C(C)=N\OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is HPPCXMRMKOTORF-KALUYTGESA-N. The full InChI is InChI=1S/C20H20F5NO5S/c1-5-20(3,4)19(30-27)12-8-6-11(7-9-12)10(2)26-31-32(28,29)18-16(24)14(22)13(21)15(23)17(18)25/h6-9,19,27H,5H2,1-4H3/b26-10-.
What are the key properties of [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate?
[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 481.44 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 59801391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).