[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate

C21H16F3NO7S2 — CID 59115138

IUPAC[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C21H16F3NO7S2/c1-30-16-9-7-15(8-10-16)20(21(22,23)24)25-32-34(28,29)19-13-11-17(12-14-19)31-33(26,27)18-5-3-2-4-6-18/h2-14H,1H3
InChIKeyIJCCYXPFJZIKBG-UHFFFAOYSA-N
MW515.49 g/mol
LogP4.13
Rot. Bonds8

About [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate

[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate (PubChem CID 59115138) has the molecular formula C21H16F3NO7S2 and a molecular weight of 515.49 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
PubChem CID59115138
Molecular FormulaC21H16F3NO7S2
Molecular Weight515.49 g/mol
Exact Mass515.03
IUPAC Name[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C21H16F3NO7S2/c1-30-16-9-7-15(8-10-16)20(21(22,23)24)25-32-34(28,29)19-13-11-17(12-14-19)31-33(26,27)18-5-3-2-4-6-18/h2-14H,1H3
InChIKeyIJCCYXPFJZIKBG-UHFFFAOYSA-N
XLogP4.13
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
2,6-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-4-trifluoroacetyl anisole oxime tosylate
CID 71668422
(NZ)-N-[(E)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
CID 71739048
4-Methylbenzenesulfonic acid (Z)-1-(trifluoromethyl)-2-(4-methoxyphenyl)-2-phenylethenyl ester
CID 101450005
[(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate
CID 132564559

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate?
The IUPAC name of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate (CID 59115138) is [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate.
What is the SMILES notation for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate?
The canonical SMILES for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate is COc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate?
The InChIKey is IJCCYXPFJZIKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO7S2/c1-30-16-9-7-15(8-10-16)20(21(22,23)24)25-32-34(28,29)19-13-11-17(12-14-19)31-33(26,27)18-5-3-2-4-6-18/h2-14H,1H3.
What are the key properties of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate?
[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate has a molecular weight of 515.49 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate is sourced from PubChem (CID 59115138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).