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

C21H16F3NO7S2 — CID 20811096

IUPAC[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
SMILESCOc1ccc(/C(=N/OS(=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/b25-20-
InChIKeyIJCCYXPFJZIKBG-QQTULTPQSA-N
MW515.49 g/mol
LogP4.13
Rot. Bonds8

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

[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate (PubChem CID 20811096) has the molecular formula C21H16F3NO7S2 and a molecular weight of 515.49 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
PubChem CID20811096
Molecular FormulaC21H16F3NO7S2
Molecular Weight515.49 g/mol
Exact Mass515.03
IUPAC Name[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
SMILESCOc1ccc(/C(=N/OS(=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/b25-20-
InChIKeyIJCCYXPFJZIKBG-QQTULTPQSA-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

[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 20811040
[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate
CID 134520723
[[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate
CID 175160846
[(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
CID 140521128
[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
CID 59115205
[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate
CID 86161480
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
CID 118446506
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
[(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate
CID 90857301
[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
CID 143602719
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496
[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate
CID 87526373

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate (CID 20811096) is [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate is COc1ccc(/C(=N/OS(=O)(=O)c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate?
The InChIKey is IJCCYXPFJZIKBG-QQTULTPQSA-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/b25-20-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate?
[(Z)-[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 [(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate is sourced from PubChem (CID 20811096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).