[(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate

C22H26F3NO4S — CID 71668413

IUPAC[(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1c(C(C)C)ccc(/C(=N/OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1C(C)C
InChIInChI=1S/C22H26F3NO4S/c1-13(2)17-11-12-18(19(14(3)4)20(17)29-6)21(22(23,24)25)26-30-31(27,28)16-9-7-15(5)8-10-16/h7-14H,1-6H3/b26-21-
InChIKeyFNASDHMAAHLXFV-QLYXXIJNSA-N
MW457.51 g/mol
LogP5.92
Rot. Bonds7

About [(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate

[(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 71668413) has the molecular formula C22H26F3NO4S and a molecular weight of 457.51 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate
PubChem CID71668413
Molecular FormulaC22H26F3NO4S
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Name[(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1c(C(C)C)ccc(/C(=N/OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1C(C)C
InChIInChI=1S/C22H26F3NO4S/c1-13(2)17-11-12-18(19(14(3)4)20(17)29-6)21(22(23,24)25)26-30-31(27,28)16-9-7-15(5)8-10-16/h7-14H,1-6H3/b26-21-
InChIKeyFNASDHMAAHLXFV-QLYXXIJNSA-N
XLogP5.92
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-[3-[tert-butyl(dimethyl)silyl]oxy-4-propan-2-ylphenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
CID 46900587
2,6-Diisopropyl-4-(4',4',4'-trifluoro-3'-oxo-butyl)anisole oxime tosylate
CID 71668408
2-Isopropyl-6-trifluoroacetyl anisole oxime tosylate
CID 71668411
2,6-Diisopropyl-3-trifluoroacetyl anisole oxime
CID 71668419
2,6-Diisopropyl-4-trifluoroacetyl anisole oxime tosylate
CID 71668422
[(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
CID 10474476
[4-[[1-(4-Butan-2-yloxy-2,3-dimethylphenyl)-2,2,2-trifluoroethylidene]amino]oxysulfonyl-2,3-dimethylphenyl] 4-ethyl-2,3-dimethylbenzenesulfonate
CID 59115202
5-(Trifluoromethyl)-2-isopropyl-4-methoxyphenyl 4-methylbenzenesulfonate
CID 59598557
[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
CID 85087969
[[2,2,2-Trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
CID 85153116
2,2,2-Trifluoro-1-(3-methoxyphenyl)ethanone oxime tosylate
CID 86643218
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-dodecylbenzenesulfonate
CID 87124003

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate (CID 71668413) is [(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate is COc1c(C(C)C)ccc(/C(=N/OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1C(C)C.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is FNASDHMAAHLXFV-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H26F3NO4S/c1-13(2)17-11-12-18(19(14(3)4)20(17)29-6)21(22(23,24)25)26-30-31(27,28)16-9-7-15(5)8-10-16/h7-14H,1-6H3/b26-21-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
[(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 457.51 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2,2,2-trifluoro-1-[3-methoxy-2,4-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 71668413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).