[4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate

C17H9F3N2O4S — CID 89275620

IUPAC[4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate
SMILESN#C/C(=C(/C#N)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(O)cc1
InChIInChI=1S/C17H9F3N2O4S/c18-17(19,20)27(24,25)26-14-7-3-12(4-8-14)16(10-22)15(9-21)11-1-5-13(23)6-2-11/h1-8,23H/b16-15+
InChIKeyFGUIPFOCNAVIGE-FOCLMDBBSA-N
MW394.33 g/mol
LogP3.58
Rot. Bonds4

About [4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate

[4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate (PubChem CID 89275620) has the molecular formula C17H9F3N2O4S and a molecular weight of 394.33 g/mol. Its IUPAC name is [4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate
PubChem CID89275620
Molecular FormulaC17H9F3N2O4S
Molecular Weight394.33 g/mol
Exact Mass394.02
IUPAC Name[4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate
SMILESN#C/C(=C(/C#N)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(O)cc1
InChIInChI=1S/C17H9F3N2O4S/c18-17(19,20)27(24,25)26-14-7-3-12(4-8-14)16(10-22)15(9-21)11-1-5-13(23)6-2-11/h1-8,23H/b16-15+
InChIKeyFGUIPFOCNAVIGE-FOCLMDBBSA-N
XLogP3.58
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(1-cyanoazulen-6-yl) trifluoromethanesulfonate
CID 10756684
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
[4-(trifluoromethylsulfonyloxy)phenyl]boronic acid
CID 101156352
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate
CID 160617511
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(4-nitrosophenyl) trifluoromethanesulfonate
CID 174465384
(4-amino-3-hydroxyphenyl) trifluoromethanesulfonate
CID 145133323
methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 160906963
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate (CID 89275620) is [4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate is N#C/C(=C(/C#N)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(O)cc1.
What is the InChIKey of [4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is FGUIPFOCNAVIGE-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H9F3N2O4S/c18-17(19,20)27(24,25)26-14-7-3-12(4-8-14)16(10-22)15(9-21)11-1-5-13(23)6-2-11/h1-8,23H/b16-15+.
What are the key properties of [4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate?
[4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 394.33 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 89275620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).