[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate

C22H23F6NO5S — CID 59801382

IUPAC[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCCC(C)(C)C(OO)c1ccc(/C(C)=N\OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H23F6NO5S/c1-5-20(3,4)19(33-30)15-8-6-14(7-9-15)13(2)29-34-35(31,32)18-11-16(21(23,24)25)10-17(12-18)22(26,27)28/h6-12,19,30H,5H2,1-4H3/b29-13-
InChIKeyYEZSVNUZOSJWAN-DBFSUHOCSA-N
MW527.48 g/mol
LogP6.82
Rot. Bonds8

About [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate

[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 59801382) has the molecular formula C22H23F6NO5S and a molecular weight of 527.48 g/mol. Its IUPAC name is [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate
PubChem CID59801382
Molecular FormulaC22H23F6NO5S
Molecular Weight527.48 g/mol
Exact Mass527.12
IUPAC Name[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCCC(C)(C)C(OO)c1ccc(/C(C)=N\OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H23F6NO5S/c1-5-20(3,4)19(33-30)15-8-6-14(7-9-15)13(2)29-34-35(31,32)18-11-16(21(23,24)25)10-17(12-18)22(26,27)28/h6-12,19,30H,5H2,1-4H3/b29-13-
InChIKeyYEZSVNUZOSJWAN-DBFSUHOCSA-N
XLogP6.82
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 56.82
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 [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate (CID 59801382) is [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate is CCC(C)(C)C(OO)c1ccc(/C(C)=N\OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is YEZSVNUZOSJWAN-DBFSUHOCSA-N. The full InChI is InChI=1S/C22H23F6NO5S/c1-5-20(3,4)19(33-30)15-8-6-14(7-9-15)13(2)29-34-35(31,32)18-11-16(21(23,24)25)10-17(12-18)22(26,27)28/h6-12,19,30H,5H2,1-4H3/b29-13-.
What are the key properties of [(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate?
[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 527.48 g/mol, XLogP of 6.82, 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] 3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 59801382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).