[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate

C26H20F3NO7S2 — CID 59115149

IUPAC[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C26H20F3NO7S2/c1-17-3-12-23(13-4-17)38(31,32)36-22-11-7-20-16-24(14-8-19(20)15-22)39(33,34)37-30-25(26(27,28)29)18-5-9-21(35-2)10-6-18/h3-16H,1-2H3
InChIKeyZBFCHCONBZWXPX-UHFFFAOYSA-N
MW579.57 g/mol
LogP5.60
Rot. Bonds8

About [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate

[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate (PubChem CID 59115149) 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] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
PubChem CID59115149
Molecular FormulaC26H20F3NO7S2
Molecular Weight579.57 g/mol
Exact Mass579.06
IUPAC Name[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
SMILESCOc1ccc(C(=NOS(=O)(=O)c2ccc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C26H20F3NO7S2/c1-17-3-12-23(13-4-17)38(31,32)36-22-11-7-20-16-24(14-8-19(20)15-22)39(33,34)37-30-25(26(27,28)29)18-5-9-21(35-2)10-6-18/h3-16H,1-2H3
InChIKeyZBFCHCONBZWXPX-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

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
8-Fluoro-5,6-dimethoxy-alpha-tetraloxime, toluenesulfonate(ester)
CID 9603867
[(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
CID 10474476
[(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate
CID 23591334
[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] 3-[[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino]oxymethyl]benzenesulfonate
CID 57935437
[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate
CID 58031114
[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate
CID 58214219
2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonate
CID 58616586
2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid
CID 58616587
[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
CID 59115138
[4-[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 59115155

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
The IUPAC name of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate (CID 59115149) is [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate.
What is the SMILES notation for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
The canonical SMILES for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate is COc1ccc(C(=NOS(=O)(=O)c2ccc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3c2)C(F)(F)F)cc1.
What is the InChIKey of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
The InChIKey is ZBFCHCONBZWXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO7S2/c1-17-3-12-23(13-4-17)38(31,32)36-22-11-7-20-16-24(14-8-19(20)15-22)39(33,34)37-30-25(26(27,28)29)18-5-9-21(35-2)10-6-18/h3-16H,1-2H3.
What are the key properties of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-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] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate is sourced from PubChem (CID 59115149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).