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

C31H31NO3S — CID 72826812

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(C=C(C#N)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H31NO3S/c1-30(2,3)27-19-24(20-28(29(27)33)31(4,5)6)18-26(21-32)36(34,35)25-16-14-23(15-17-25)13-12-22-10-8-7-9-11-22/h7-11,14-20,33H,1-6H3
InChIKeyWLCGRUDVKAMORA-UHFFFAOYSA-N
MW497.66 g/mol
LogP6.73
Rot. Bonds3

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

3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile (PubChem CID 72826812) has the molecular formula C31H31NO3S and a molecular weight of 497.66 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile
PubChem CID72826812
Molecular FormulaC31H31NO3S
Molecular Weight497.66 g/mol
Exact Mass497.20
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(C=C(C#N)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H31NO3S/c1-30(2,3)27-19-24(20-28(29(27)33)31(4,5)6)18-26(21-32)36(34,35)25-16-14-23(15-17-25)13-12-22-10-8-7-9-11-22/h7-11,14-20,33H,1-6H3
InChIKeyWLCGRUDVKAMORA-UHFFFAOYSA-N
XLogP6.73
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile (CID 72826812) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile is CC(C)(C)c1cc(C=C(C#N)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile?
The InChIKey is WLCGRUDVKAMORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO3S/c1-30(2,3)27-19-24(20-28(29(27)33)31(4,5)6)18-26(21-32)36(34,35)25-16-14-23(15-17-25)13-12-22-10-8-7-9-11-22/h7-11,14-20,33H,1-6H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile has a molecular weight of 497.66 g/mol, XLogP of 6.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile is sourced from PubChem (CID 72826812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).