[[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate

C22H20F9NO5S — CID 72565721

IUPAC[[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCCC(C)(C)C(OO)c1ccc(C(=NOS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C22H20F9NO5S/c1-4-19(2,3)18(36-33)13-7-5-12(6-8-13)17(22(29,30)31)32-37-38(34,35)16-10-14(20(23,24)25)9-15(11-16)21(26,27)28/h5-11,18,33H,4H2,1-3H3
InChIKeyLJSZUVQYJAUHNG-UHFFFAOYSA-N
MW581.45 g/mol
LogP7.36
Rot. Bonds8

About [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate

[[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 72565721) has the molecular formula C22H20F9NO5S and a molecular weight of 581.45 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate
PubChem CID72565721
Molecular FormulaC22H20F9NO5S
Molecular Weight581.45 g/mol
Exact Mass581.09
IUPAC Name[[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCCC(C)(C)C(OO)c1ccc(C(=NOS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C22H20F9NO5S/c1-4-19(2,3)18(36-33)13-7-5-12(6-8-13)17(22(29,30)31)32-37-38(34,35)16-10-14(20(23,24)25)9-15(11-16)21(26,27)28/h5-11,18,33H,4H2,1-3H3
InChIKeyLJSZUVQYJAUHNG-UHFFFAOYSA-N
XLogP7.36
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.45
LogP ≤ 57.36
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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Related Compounds

[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 59801368
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 59801370
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 59801371
[(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 59801377
[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 59801382
[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 59801391
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate
CID 59801392
[(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 59801400
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 59801402
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate
CID 59801404
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 59801409
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] cyclohexanesulfonate
CID 59801413

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate (CID 72565721) is [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate is CCC(C)(C)C(OO)c1ccc(C(=NOS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1.
What is the InChIKey of [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is LJSZUVQYJAUHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F9NO5S/c1-4-19(2,3)18(36-33)13-7-5-12(6-8-13)17(22(29,30)31)32-37-38(34,35)16-10-14(20(23,24)25)9-15(11-16)21(26,27)28/h5-11,18,33H,4H2,1-3H3.
What are the key properties of [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate?
[[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 581.45 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 72565721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).