(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile

C21H20F3NO4S — CID 11259214

IUPAC(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H20F3NO4S/c1-13-9-14(11-18(19(13)26)20(2,3)4)10-17(12-25)30(27,28)16-7-5-15(6-8-16)29-21(22,23)24/h5-11,26H,1-4H3/b17-10+
InChIKeyAUNKHRKEIOWWTE-LICLKQGHSA-N
MW439.46 g/mol
LogP5.24
Rot. Bonds4

About (E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile

(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile (PubChem CID 11259214) has the molecular formula C21H20F3NO4S and a molecular weight of 439.46 g/mol. Its IUPAC name is (E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile
PubChem CID11259214
Molecular FormulaC21H20F3NO4S
Molecular Weight439.46 g/mol
Exact Mass439.11
IUPAC Name(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H20F3NO4S/c1-13-9-14(11-18(19(13)26)20(2,3)4)10-17(12-25)30(27,28)16-7-5-15(6-8-16)29-21(22,23)24/h5-11,26H,1-4H3/b17-10+
InChIKeyAUNKHRKEIOWWTE-LICLKQGHSA-N
XLogP5.24
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile (CID 11259214) is (E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile is Cc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile?
The InChIKey is AUNKHRKEIOWWTE-LICLKQGHSA-N. The full InChI is InChI=1S/C21H20F3NO4S/c1-13-9-14(11-18(19(13)26)20(2,3)4)10-17(12-25)30(27,28)16-7-5-15(6-8-16)29-21(22,23)24/h5-11,26H,1-4H3/b17-10+.
What are the key properties of (E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile?
(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile has a molecular weight of 439.46 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile is sourced from PubChem (CID 11259214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).