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

C20H28F3NO5S — CID 59801413

IUPAC[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] cyclohexanesulfonate
SMILESCCC(C)(C)C(OO)c1ccc(/C(=N\OS(=O)(=O)C2CCCCC2)C(F)(F)F)cc1
InChIInChI=1S/C20H28F3NO5S/c1-4-19(2,3)18(28-25)15-12-10-14(11-13-15)17(20(21,22)23)24-29-30(26,27)16-8-6-5-7-9-16/h10-13,16,18,25H,4-9H2,1-3H3/b24-17+
InChIKeyKIBSWVQCBVLBKS-JJIBRWJFSA-N
MW451.51 g/mol
LogP5.60
Rot. Bonds8

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

[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] cyclohexanesulfonate (PubChem CID 59801413) has the molecular formula C20H28F3NO5S and a molecular weight of 451.51 g/mol. Its IUPAC name is [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] cyclohexanesulfonate.

Molecular Properties

Compound Name[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] cyclohexanesulfonate
PubChem CID59801413
Molecular FormulaC20H28F3NO5S
Molecular Weight451.51 g/mol
Exact Mass451.16
IUPAC Name[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] cyclohexanesulfonate
SMILESCCC(C)(C)C(OO)c1ccc(/C(=N\OS(=O)(=O)C2CCCCC2)C(F)(F)F)cc1
InChIInChI=1S/C20H28F3NO5S/c1-4-19(2,3)18(28-25)15-12-10-14(11-13-15)17(20(21,22)23)24-29-30(26,27)16-8-6-5-7-9-16/h10-13,16,18,25H,4-9H2,1-3H3/b24-17+
InChIKeyKIBSWVQCBVLBKS-JJIBRWJFSA-N
XLogP5.60
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.60
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] cyclohexanesulfonate?
The IUPAC name of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] cyclohexanesulfonate (CID 59801413) is [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] cyclohexanesulfonate.
What is the SMILES notation for [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] cyclohexanesulfonate?
The canonical SMILES for [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] cyclohexanesulfonate is CCC(C)(C)C(OO)c1ccc(/C(=N\OS(=O)(=O)C2CCCCC2)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] cyclohexanesulfonate?
The InChIKey is KIBSWVQCBVLBKS-JJIBRWJFSA-N. The full InChI is InChI=1S/C20H28F3NO5S/c1-4-19(2,3)18(28-25)15-12-10-14(11-13-15)17(20(21,22)23)24-29-30(26,27)16-8-6-5-7-9-16/h10-13,16,18,25H,4-9H2,1-3H3/b24-17+.
What are the key properties of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] cyclohexanesulfonate?
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] cyclohexanesulfonate has a molecular weight of 451.51 g/mol, XLogP of 5.60, 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] cyclohexanesulfonate is sourced from PubChem (CID 59801413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).