[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate

C20H18F6N2O6S — CID 20670625

IUPAC[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate
SMILESCO/N=C(/c1ccc(OCCOc2ccc(/C(=N/OS(C)(=O)=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C20H18F6N2O6S/c1-31-27-17(19(21,22)23)13-3-7-15(8-4-13)32-11-12-33-16-9-5-14(6-10-16)18(20(24,25)26)28-34-35(2,29)30/h3-10H,11-12H2,1-2H3/b27-17-,28-18-
InChIKeyDOLXZVFXBRHCQC-HJTNQMAYSA-N
MW528.43 g/mol
LogP4.30
Rot. Bonds10

About [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate

[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate (PubChem CID 20670625) has the molecular formula C20H18F6N2O6S and a molecular weight of 528.43 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate
PubChem CID20670625
Molecular FormulaC20H18F6N2O6S
Molecular Weight528.43 g/mol
Exact Mass528.08
IUPAC Name[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate
SMILESCO/N=C(/c1ccc(OCCOc2ccc(/C(=N/OS(C)(=O)=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C20H18F6N2O6S/c1-31-27-17(19(21,22)23)13-3-7-15(8-4-13)32-11-12-33-16-9-5-14(6-10-16)18(20(24,25)26)28-34-35(2,29)30/h3-10H,11-12H2,1-2H3/b27-17-,28-18-
InChIKeyDOLXZVFXBRHCQC-HJTNQMAYSA-N
XLogP4.30
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 54.30
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'}

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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
2-(4-fluorophenoxy)-1-(4-methoxyphenyl)-1-ethanone O-methyloxime
CID 5523604
(S,E)-2-Methyl-N-(2,2,2-trifluoro-1-(4-(4,4,4-trifluorobutoxy) phenyl)ethylidene)propane-2-sulfinamide
CID 117719625
1,6-Hexanedione, 1,6-bis(4-(hexyloxy)phenyl)-, dioxime
CID 6372062
1,7-Heptanedione, 1,7-bis(4-(hexyloxy)phenyl)-, dioxime
CID 24838599
1,5-Pentanedione, 1,5-bis(4-(hexyloxy)phenyl)-, dioxime
CID 24840928
(E)-N-methoxy-1-(4-phenylmethoxyphenyl)ethanimine
CID 5967033
N-methoxy-1-[4-[2-[4-(N-methoxy-C-propan-2-ylcarbonimidoyl)phenoxy]ethoxy]phenyl]-2-methylpropan-1-imine
CID 3341648
N-[1-[4-[2-[4-(N-hydroxy-C-propan-2-ylcarbonimidoyl)phenoxy]ethoxy]phenyl]-2-methylpropylidene]hydroxylamine
CID 4336283
(Z)-N-methoxy-1-[4-[2-[4-[(Z)-N-methoxy-C-propan-2-ylcarbonimidoyl]phenoxy]ethoxy]phenyl]-2-methylpropan-1-imine
CID 6512251

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate (CID 20670625) is [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate is CO/N=C(/c1ccc(OCCOc2ccc(/C(=N/OS(C)(=O)=O)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate?
The InChIKey is DOLXZVFXBRHCQC-HJTNQMAYSA-N. The full InChI is InChI=1S/C20H18F6N2O6S/c1-31-27-17(19(21,22)23)13-3-7-15(8-4-13)32-11-12-33-16-9-5-14(6-10-16)18(20(24,25)26)28-34-35(2,29)30/h3-10H,11-12H2,1-2H3/b27-17-,28-18-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate?
[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate has a molecular weight of 528.43 g/mol, XLogP of 4.30, 10 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-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate is sourced from PubChem (CID 20670625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).