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

C19H20F3NO4S — CID 71668411

IUPAC[(Z)-[2,2,2-trifluoro-1-(2-methoxy-3-propan-2-ylphenyl)ethylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1c(/C(=N/OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cccc1C(C)C
InChIInChI=1S/C19H20F3NO4S/c1-12(2)15-6-5-7-16(17(15)26-4)18(19(20,21)22)23-27-28(24,25)14-10-8-13(3)9-11-14/h5-12H,1-4H3/b23-18-
InChIKeyOEKKTEIZSOCFPZ-NKFKGCMQSA-N
MW415.43 g/mol
LogP4.80
Rot. Bonds6

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

[(Z)-[2,2,2-trifluoro-1-(2-methoxy-3-propan-2-ylphenyl)ethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 71668411) has the molecular formula C19H20F3NO4S and a molecular weight of 415.43 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-(2-methoxy-3-propan-2-ylphenyl)ethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-(2-methoxy-3-propan-2-ylphenyl)ethylidene]amino] 4-methylbenzenesulfonate
PubChem CID71668411
Molecular FormulaC19H20F3NO4S
Molecular Weight415.43 g/mol
Exact Mass415.11
IUPAC Name[(Z)-[2,2,2-trifluoro-1-(2-methoxy-3-propan-2-ylphenyl)ethylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1c(/C(=N/OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cccc1C(C)C
InChIInChI=1S/C19H20F3NO4S/c1-12(2)15-6-5-7-16(17(15)26-4)18(19(20,21)22)23-27-28(24,25)14-10-8-13(3)9-11-14/h5-12H,1-4H3/b23-18-
InChIKeyOEKKTEIZSOCFPZ-NKFKGCMQSA-N
XLogP4.80
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.80
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'}

Analyze [(Z)-[2,2,2-trifluoro-1-(2-methoxy-3-propan-2-ylphenyl)ethylidene]amino] 4-methylbenzenesulfonate with MolForge

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Related Compounds

N-[1-(4-methoxy-3-methylphenyl)propylideneamino]-4-methylbenzenesulfonamide
CID 328434
4-{[(4-Methylphenyl)sulfonyl]oxyimino}chromane
CID 5762919
2,6-Diisopropyl-4-(4',4',4'-trifluoro-3'-oxo-butyl)anisole oxime tosylate
CID 71668408
2,6-Diisopropyl-3-trifluoroacetyl anisole oxime tosylate
CID 71668413
2,6-Diisopropyl-4-trifluoroacetyl anisole oxime tosylate
CID 71668422
(E)-2-(((2-fluoro-6-methoxybenzylidene)amino)oxy)butyl 4-methylbenzenesulfonate
CID 91826184
[(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
CID 10474476
[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate
CID 21872476
[(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate
CID 23591349
[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
CID 59115138
[4-[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 59115155
[4-[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate
CID 59115180

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-(2-methoxy-3-propan-2-ylphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-(2-methoxy-3-propan-2-ylphenyl)ethylidene]amino] 4-methylbenzenesulfonate (CID 71668411) is [(Z)-[2,2,2-trifluoro-1-(2-methoxy-3-propan-2-ylphenyl)ethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-(2-methoxy-3-propan-2-ylphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-(2-methoxy-3-propan-2-ylphenyl)ethylidene]amino] 4-methylbenzenesulfonate is COc1c(/C(=N/OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cccc1C(C)C.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-(2-methoxy-3-propan-2-ylphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is OEKKTEIZSOCFPZ-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H20F3NO4S/c1-12(2)15-6-5-7-16(17(15)26-4)18(19(20,21)22)23-27-28(24,25)14-10-8-13(3)9-11-14/h5-12H,1-4H3/b23-18-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-(2-methoxy-3-propan-2-ylphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
[(Z)-[2,2,2-trifluoro-1-(2-methoxy-3-propan-2-ylphenyl)ethylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 415.43 g/mol, XLogP of 4.80, 6 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-(2-methoxy-3-propan-2-ylphenyl)ethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 71668411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).