[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate

C22H18F3NO8S2 — CID 59115180

IUPAC[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(OC)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO8S2/c1-31-16-5-3-15(4-6-16)21(22(23,24)25)26-34-36(29,30)20-13-9-18(10-14-20)33-35(27,28)19-11-7-17(32-2)8-12-19/h3-14H,1-2H3
InChIKeyIQKWGYUQDYTZBV-UHFFFAOYSA-N
MW545.51 g/mol
LogP4.14
Rot. Bonds9

About [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate

[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate (PubChem CID 59115180) has the molecular formula C22H18F3NO8S2 and a molecular weight of 545.51 g/mol. Its IUPAC name is [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate
PubChem CID59115180
Molecular FormulaC22H18F3NO8S2
Molecular Weight545.51 g/mol
Exact Mass545.04
IUPAC Name[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(OC)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO8S2/c1-31-16-5-3-15(4-6-16)21(22(23,24)25)26-34-36(29,30)20-13-9-18(10-14-20)33-35(27,28)19-11-7-17(32-2)8-12-19/h3-14H,1-2H3
InChIKeyIQKWGYUQDYTZBV-UHFFFAOYSA-N
XLogP4.14
TPSA117.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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
{[3,4-dihydro-1(2H)-naphthalenylidenamino]oxy}(4-methoxyphenyl)dioxo-lambda~6~-sulfane
CID 9661673
[(Z)-1-(3,4-difluorophenyl)ethylideneamino] 3,4-dimethoxybenzenesulfonate
CID 5712857
N'-(diphenylmethylidene)-4-methoxybenzenesulfonohydrazide
CID 17249049
2-Isopropyl-6-trifluoroacetyl anisole oxime tosylate
CID 71668411
2,6-Diisopropyl-4-trifluoroacetyl anisole oxime tosylate
CID 71668422
(NZ)-N-[(E)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
CID 71739048
[(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate
CID 132564559
bis[(E)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate
CID 168334481
(4-Methoxyphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate
CID 134815265

Frequently Asked Questions

What is the IUPAC name of [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate (CID 59115180) is [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate is COc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(OC)cc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate?
The InChIKey is IQKWGYUQDYTZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO8S2/c1-31-16-5-3-15(4-6-16)21(22(23,24)25)26-34-36(29,30)20-13-9-18(10-14-20)33-35(27,28)19-11-7-17(32-2)8-12-19/h3-14H,1-2H3.
What are the key properties of [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate?
[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate has a molecular weight of 545.51 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 59115180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).