[(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate

C22H26F3NO4S — CID 71668422

IUPAC[(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1c(C(C)C)cc(/C(=N\OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1C(C)C
InChIInChI=1S/C22H26F3NO4S/c1-13(2)18-11-16(12-19(14(3)4)20(18)29-6)21(22(23,24)25)26-30-31(27,28)17-9-7-15(5)8-10-17/h7-14H,1-6H3/b26-21+
InChIKeyZILLAQWTTFWVOC-YYADALCUSA-N
MW457.51 g/mol
LogP5.92
Rot. Bonds7

About [(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate

[(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 71668422) has the molecular formula C22H26F3NO4S and a molecular weight of 457.51 g/mol. Its IUPAC name is [(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate
PubChem CID71668422
Molecular FormulaC22H26F3NO4S
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Name[(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1c(C(C)C)cc(/C(=N\OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1C(C)C
InChIInChI=1S/C22H26F3NO4S/c1-13(2)18-11-16(12-19(14(3)4)20(18)29-6)21(22(23,24)25)26-30-31(27,28)17-9-7-15(5)8-10-17/h7-14H,1-6H3/b26-21+
InChIKeyZILLAQWTTFWVOC-YYADALCUSA-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

N-[1-(4-methoxy-3-methylphenyl)propylideneamino]-4-methylbenzenesulfonamide
CID 328434
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 tosylate
CID 71668413
(Z,E)-2-(4-Methoxyphenyl)-2-[(4-methylphenylsulphonyl)oxyimino]acetonitrile
CID 13073187
[(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
CID 10474476
3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate
CID 20670624
[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate
CID 21872476
4-[2-[4-Methoxy-3-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide
CID 22917550
4-[2-[3-(Difluoromethyl)-4-methoxyphenyl]cyclopenten-1-yl]benzenesulfonamide
CID 22917578
4-[5-[4-Methoxy-3-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370281
bis[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate
CID 23557622

Frequently Asked Questions

What is the IUPAC name of [(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate (CID 71668422) is [(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate is COc1c(C(C)C)cc(/C(=N\OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1C(C)C.
What is the InChIKey of [(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is ZILLAQWTTFWVOC-YYADALCUSA-N. The full InChI is InChI=1S/C22H26F3NO4S/c1-13(2)18-11-16(12-19(14(3)4)20(18)29-6)21(22(23,24)25)26-30-31(27,28)17-9-7-15(5)8-10-17/h7-14H,1-6H3/b26-21+.
What are the key properties of [(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
[(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-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 [(E)-[2,2,2-trifluoro-1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 71668422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).