[(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate

C19H18F3NO5S — CID 23591349

IUPAC[(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate
SMILESCC(=O)CCOc1ccc(/C(=N/OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO5S/c1-13-3-9-17(10-4-13)29(25,26)28-23-18(19(20,21)22)15-5-7-16(8-6-15)27-12-11-14(2)24/h3-10H,11-12H2,1-2H3/b23-18-
InChIKeyVVJHLTATKRDZRI-NKFKGCMQSA-N
MW429.42 g/mol
LogP4.02
Rot. Bonds8

About [(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate

[(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 23591349) has the molecular formula C19H18F3NO5S and a molecular weight of 429.42 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate
PubChem CID23591349
Molecular FormulaC19H18F3NO5S
Molecular Weight429.42 g/mol
Exact Mass429.09
IUPAC Name[(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate
SMILESCC(=O)CCOc1ccc(/C(=N/OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO5S/c1-13-3-9-17(10-4-13)29(25,26)28-23-18(19(20,21)22)15-5-7-16(8-6-15)27-12-11-14(2)24/h3-10H,11-12H2,1-2H3/b23-18-
InChIKeyVVJHLTATKRDZRI-NKFKGCMQSA-N
XLogP4.02
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
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'}

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Related Compounds

Ethanone, 1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-, bis(O-((4-methylphenyl)sulfonyl)oxime)
CID 56842814
Ethanone,1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-,1,1'-bis(O-(propylsulfonyl)oxime)
CID 73883621
[[2,2,2-trifluoro-1-[4-[3-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate
CID 76419366
4-{[(4-Methylphenyl)sulfonyl]oxyimino}chromane
CID 5762919
2-Isopropyl-6-trifluoroacetyl anisole oxime tosylate
CID 71668411
2,6-Diisopropyl-4-trifluoroacetyl anisole oxime tosylate
CID 71668422
(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
[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate
CID 20670621
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate
CID 20670623
[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate
CID 20670625
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate
CID 20734575

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate (CID 23591349) is [(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate is CC(=O)CCOc1ccc(/C(=N/OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is VVJHLTATKRDZRI-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H18F3NO5S/c1-13-3-9-17(10-4-13)29(25,26)28-23-18(19(20,21)22)15-5-7-16(8-6-15)27-12-11-14(2)24/h3-10H,11-12H2,1-2H3/b23-18-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
[(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 429.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2,2,2-trifluoro-1-[4-(3-oxobutoxy)phenyl]ethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 23591349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).