(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile

C24H26F3NO3S — CID 22000598

IUPAC(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H26F3NO3S/c1-22(2,3)19-12-15(13-20(21(19)29)23(4,5)6)11-18(14-28)32(30,31)17-9-7-16(8-10-17)24(25,26)27/h7-13,29H,1-6H3/b18-11+
InChIKeyFWGXOVRFMIEJFD-WOJGMQOQSA-N
MW465.54 g/mol
LogP6.34
Rot. Bonds3

About (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile (PubChem CID 22000598) has the molecular formula C24H26F3NO3S and a molecular weight of 465.54 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
PubChem CID22000598
Molecular FormulaC24H26F3NO3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H26F3NO3S/c1-22(2,3)19-12-15(13-20(21(19)29)23(4,5)6)11-18(14-28)32(30,31)17-9-7-16(8-10-17)24(25,26)27/h7-13,29H,1-6H3/b18-11+
InChIKeyFWGXOVRFMIEJFD-WOJGMQOQSA-N
XLogP6.34
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile (CID 22000598) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile is CC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile?
The InChIKey is FWGXOVRFMIEJFD-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H26F3NO3S/c1-22(2,3)19-12-15(13-20(21(19)29)23(4,5)6)11-18(14-28)32(30,31)17-9-7-16(8-10-17)24(25,26)27/h7-13,29H,1-6H3/b18-11+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile has a molecular weight of 465.54 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile is sourced from PubChem (CID 22000598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).