[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate

C26H20F3NO7S2 — CID 59115205

IUPAC[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)c3ccccc23)C(F)(F)F)cc1
InChIInChI=1S/C26H20F3NO7S2/c1-17-7-13-20(14-8-17)38(31,32)36-23-15-16-24(22-6-4-3-5-21(22)23)39(33,34)37-30-25(26(27,28)29)18-9-11-19(35-2)12-10-18/h3-16H,1-2H3
InChIKeyUHVLFBFEZUMCFA-UHFFFAOYSA-N
MW579.57 g/mol
LogP5.60
Rot. Bonds8

About [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate

[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate (PubChem CID 59115205) has the molecular formula C26H20F3NO7S2 and a molecular weight of 579.57 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
PubChem CID59115205
Molecular FormulaC26H20F3NO7S2
Molecular Weight579.57 g/mol
Exact Mass579.06
IUPAC Name[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)c3ccccc23)C(F)(F)F)cc1
InChIInChI=1S/C26H20F3NO7S2/c1-17-7-13-20(14-8-17)38(31,32)36-23-15-16-24(22-6-4-3-5-21(22)23)39(33,34)37-30-25(26(27,28)29)18-9-11-19(35-2)12-10-18/h3-16H,1-2H3
InChIKeyUHVLFBFEZUMCFA-UHFFFAOYSA-N
XLogP5.60
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.57
LogP ≤ 55.60
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

[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate
CID 134520723
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
CID 20811096
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898
[[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate
CID 175160846
[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 20811040
[(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
CID 140521128
[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate
CID 86161480
[(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
CID 172963344
(4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate
CID 87569086
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
[5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
CID 10311269
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
The IUPAC name of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate (CID 59115205) is [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate.
What is the SMILES notation for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
The canonical SMILES for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate is COc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)c3ccccc23)C(F)(F)F)cc1.
What is the InChIKey of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
The InChIKey is UHVLFBFEZUMCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO7S2/c1-17-7-13-20(14-8-17)38(31,32)36-23-15-16-24(22-6-4-3-5-21(22)23)39(33,34)37-30-25(26(27,28)29)18-9-11-19(35-2)12-10-18/h3-16H,1-2H3.
What are the key properties of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate has a molecular weight of 579.57 g/mol, XLogP of 5.60, 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-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate is sourced from PubChem (CID 59115205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).