[(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate

C21H18F3NO6S2 — CID 23591334

IUPAC[(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate
SMILESCS(=O)(=O)CCOc1ccc(/C(=N/OS(=O)(=O)c2ccc3ccccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO6S2/c1-32(26,27)13-12-30-18-9-6-16(7-10-18)20(21(22,23)24)25-31-33(28,29)19-11-8-15-4-2-3-5-17(15)14-19/h2-11,14H,12-13H2,1H3/b25-20-
InChIKeyPKNIOTGJMZVBTE-QQTULTPQSA-N
MW501.50 g/mol
LogP3.94
Rot. Bonds8

About [(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate

[(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate (PubChem CID 23591334) has the molecular formula C21H18F3NO6S2 and a molecular weight of 501.50 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate
PubChem CID23591334
Molecular FormulaC21H18F3NO6S2
Molecular Weight501.50 g/mol
Exact Mass501.05
IUPAC Name[(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate
SMILESCS(=O)(=O)CCOc1ccc(/C(=N/OS(=O)(=O)c2ccc3ccccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO6S2/c1-32(26,27)13-12-30-18-9-6-16(7-10-18)20(21(22,23)24)25-31-33(28,29)19-11-8-15-4-2-3-5-17(15)14-19/h2-11,14H,12-13H2,1H3/b25-20-
InChIKeyPKNIOTGJMZVBTE-QQTULTPQSA-N
XLogP3.94
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium
CID 23591348
[(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-[C-methyl-N-[3-[[2,2,2-trifluoro-1-[4-(2-oxidoperoxysulfanylethoxy)phenyl]ethylidene]amino]oxysulfonylphenyl]sulfonyloxycarbonimidoyl]phenoxy]ethanesulfonate
CID 58582696
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
[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 59115149
[4-[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 59115155

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate (CID 23591334) is [(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate is CS(=O)(=O)CCOc1ccc(/C(=N/OS(=O)(=O)c2ccc3ccccc3c2)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate?
The InChIKey is PKNIOTGJMZVBTE-QQTULTPQSA-N. The full InChI is InChI=1S/C21H18F3NO6S2/c1-32(26,27)13-12-30-18-9-6-16(7-10-18)20(21(22,23)24)25-31-33(28,29)19-11-8-15-4-2-3-5-17(15)14-19/h2-11,14H,12-13H2,1H3/b25-20-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate?
[(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate has a molecular weight of 501.50 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2,2,2-trifluoro-1-[4-(2-methylsulfonylethoxy)phenyl]ethylidene]amino] naphthalene-2-sulfonate is sourced from PubChem (CID 23591334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).