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

C22H18F3NO7S2 — CID 59115155

IUPAC[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO7S2/c1-15-3-11-19(12-4-15)34(27,28)32-18-9-13-20(14-10-18)35(29,30)33-26-21(22(23,24)25)16-5-7-17(31-2)8-6-16/h3-14H,1-2H3
InChIKeyYDDLKRQCPPNBNF-UHFFFAOYSA-N
MW529.51 g/mol
LogP4.44
Rot. Bonds8

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

[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate (PubChem CID 59115155) has the molecular formula C22H18F3NO7S2 and a molecular weight of 529.51 g/mol. Its IUPAC name is [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
PubChem CID59115155
Molecular FormulaC22H18F3NO7S2
Molecular Weight529.51 g/mol
Exact Mass529.05
IUPAC Name[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO7S2/c1-15-3-11-19(12-4-15)34(27,28)32-18-9-13-20(14-10-18)35(29,30)33-26-21(22(23,24)25)16-5-7-17(31-2)8-6-16/h3-14H,1-2H3
InChIKeyYDDLKRQCPPNBNF-UHFFFAOYSA-N
XLogP4.44
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 54.44
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
1-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonyl]-1-ethanone O-methyloxime
CID 9559796
{[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
(E)-2-(((2,6-difluoro-4-methoxybenzylidene)amino)oxy)butyl 4-methylbenzenesulfonate
CID 91826157
4-Methylbenzenesulfonic acid (Z)-1-(trifluoromethyl)-2-(4-methoxyphenyl)-2-phenylethenyl ester
CID 101450005

Frequently Asked Questions

What is the IUPAC name of [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate (CID 59115155) is [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate is COc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The InChIKey is YDDLKRQCPPNBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO7S2/c1-15-3-11-19(12-4-15)34(27,28)32-18-9-13-20(14-10-18)35(29,30)33-26-21(22(23,24)25)16-5-7-17(31-2)8-6-16/h3-14H,1-2H3.
What are the key properties of [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate has a molecular weight of 529.51 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59115155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).