[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate

C23H20F3NO7S2 — CID 59115194

IUPAC[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(C)c2)C(F)(F)F)cc1
InChIInChI=1S/C23H20F3NO7S2/c1-15-4-10-19(11-5-15)35(28,29)33-21-13-12-20(14-16(21)2)36(30,31)34-27-22(23(24,25)26)17-6-8-18(32-3)9-7-17/h4-14H,1-3H3
InChIKeyVACJSHZNSHLGLH-UHFFFAOYSA-N
MW543.54 g/mol
LogP4.75
Rot. Bonds8

About [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate

[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate (PubChem CID 59115194) has the molecular formula C23H20F3NO7S2 and a molecular weight of 543.54 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
PubChem CID59115194
Molecular FormulaC23H20F3NO7S2
Molecular Weight543.54 g/mol
Exact Mass543.06
IUPAC Name[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(C)c2)C(F)(F)F)cc1
InChIInChI=1S/C23H20F3NO7S2/c1-15-4-10-19(11-5-15)35(28,29)33-21-13-12-20(14-16(21)2)36(30,31)34-27-22(23(24,25)26)17-6-8-18(32-3)9-7-17/h4-14H,1-3H3
InChIKeyVACJSHZNSHLGLH-UHFFFAOYSA-N
XLogP4.75
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 54.75
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
[[2,2,2-trifluoro-1-[4-[3-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate
CID 76419366
2,6-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
[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate
CID 135055710
[(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
CID 10474476
3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate
CID 20670624
[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate
CID 21872476

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The IUPAC name of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate (CID 59115194) is [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate.
What is the SMILES notation for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The canonical SMILES for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate is COc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(C)c2)C(F)(F)F)cc1.
What is the InChIKey of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The InChIKey is VACJSHZNSHLGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO7S2/c1-15-4-10-19(11-5-15)35(28,29)33-21-13-12-20(14-16(21)2)36(30,31)34-27-22(23(24,25)26)17-6-8-18(32-3)9-7-17/h4-14H,1-3H3.
What are the key properties of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate has a molecular weight of 543.54 g/mol, XLogP of 4.75, 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] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate is sourced from PubChem (CID 59115194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).