(Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine

C21H20F6N2O4S2 — CID 58241618

IUPAC(Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine
SMILESCSO/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OSC)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C21H20F6N2O4S2/c1-34-32-28-18(20(22,23)24)14-4-8-16(9-5-14)30-12-3-13-31-17-10-6-15(7-11-17)19(21(25,26)27)29-33-35-2/h4-11H,3,12-13H2,1-2H3/b28-18-,29-19-
InChIKeyXRKAGTXTUGXOOH-IFEPHKIBSA-N
MW542.52 g/mol
LogP6.66
Rot. Bonds12

About (Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine

(Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine (PubChem CID 58241618) has the molecular formula C21H20F6N2O4S2 and a molecular weight of 542.52 g/mol. Its IUPAC name is (Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine.

Molecular Properties

Compound Name(Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine
PubChem CID58241618
Molecular FormulaC21H20F6N2O4S2
Molecular Weight542.52 g/mol
Exact Mass542.08
IUPAC Name(Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine
SMILESCSO/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OSC)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C21H20F6N2O4S2/c1-34-32-28-18(20(22,23)24)14-4-8-16(9-5-14)30-12-3-13-31-17-10-6-15(7-11-17)19(21(25,26)27)29-33-35-2/h4-11H,3,12-13H2,1-2H3/b28-18-,29-19-
InChIKeyXRKAGTXTUGXOOH-IFEPHKIBSA-N
XLogP6.66
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine
CID 74062449
[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
CID 143602719
[[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate
CID 76835630
trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium
CID 23591355
[(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate
CID 58836333
1-[4-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 74009025
2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine
CID 59319771
[[2,2,2-trifluoro-1-[4-[3-[4-[N-propan-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate
CID 76600318
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate
CID 58031146
1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-methylethanimine
CID 21020679
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate
CID 88904998
2,2,2-trifluoro-N-methoxy-1-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethanimine
CID 59115160

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine?
The IUPAC name of (Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine (CID 58241618) is (Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine.
What is the SMILES notation for (Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine?
The canonical SMILES for (Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine is CSO/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OSC)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of (Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine?
The InChIKey is XRKAGTXTUGXOOH-IFEPHKIBSA-N. The full InChI is InChI=1S/C21H20F6N2O4S2/c1-34-32-28-18(20(22,23)24)14-4-8-16(9-5-14)30-12-3-13-31-17-10-6-15(7-11-17)19(21(25,26)27)29-33-35-2/h4-11H,3,12-13H2,1-2H3/b28-18-,29-19-.
What are the key properties of (Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine?
(Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine has a molecular weight of 542.52 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine is sourced from PubChem (CID 58241618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).