[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C21H11F8NO7S2 — CID 59115181

IUPAC[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C21H11F8NO7S2/c1-35-11-4-2-10(3-5-11)20(21(27,28)29)30-37-38(31,32)13-8-6-12(7-9-13)36-39(33,34)19-17(25)15(23)14(22)16(24)18(19)26/h2-9H,1H3
InChIKeyZRHZIHWDKLREQV-UHFFFAOYSA-N
MW605.44 g/mol
LogP4.83
Rot. Bonds8

About [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 59115181) has the molecular formula C21H11F8NO7S2 and a molecular weight of 605.44 g/mol. Its IUPAC name is [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID59115181
Molecular FormulaC21H11F8NO7S2
Molecular Weight605.44 g/mol
Exact Mass604.98
IUPAC Name[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C21H11F8NO7S2/c1-35-11-4-2-10(3-5-11)20(21(27,28)29)30-37-38(31,32)13-8-6-12(7-9-13)36-39(33,34)19-17(25)15(23)14(22)16(24)18(19)26/h2-9H,1H3
InChIKeyZRHZIHWDKLREQV-UHFFFAOYSA-N
XLogP4.83
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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
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
bis[(E)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate
CID 168334481
(Z,E)-2-(4-Methoxyphenyl)-2-[(4-methylphenylsulphonyl)oxyimino]acetonitrile
CID 13073187
[(E)-1-(3,4-difluorophenyl)ethylideneamino] 3,4-dimethoxybenzenesulfonate
CID 9583130
[(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
CID 10474476
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate
CID 18674526

Frequently Asked Questions

What is the IUPAC name of [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 59115181) is [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate is COc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)C(F)(F)F)cc1.
What is the InChIKey of [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is ZRHZIHWDKLREQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F8NO7S2/c1-35-11-4-2-10(3-5-11)20(21(27,28)29)30-37-38(31,32)13-8-6-12(7-9-13)36-39(33,34)19-17(25)15(23)14(22)16(24)18(19)26/h2-9H,1H3.
What are the key properties of [4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
[4-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 605.44 g/mol, XLogP of 4.83, 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] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 59115181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).