(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile

C31H43NO4S — CID 11168464

IUPAC(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H43NO4S/c1-28(2,3)22-14-19(15-23(26(22)33)29(4,5)6)13-21(18-32)37(35,36)20-16-24(30(7,8)9)27(34)25(17-20)31(10,11)12/h13-17,33-34H,1-12H3/b21-13+
InChIKeyCOCGQSSXPDWNBN-FYJGNVAPSA-N
MW525.76 g/mol
LogP7.63
Rot. Bonds3

About (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile (PubChem CID 11168464) has the molecular formula C31H43NO4S and a molecular weight of 525.76 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile
PubChem CID11168464
Molecular FormulaC31H43NO4S
Molecular Weight525.76 g/mol
Exact Mass525.29
IUPAC Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H43NO4S/c1-28(2,3)22-14-19(15-23(26(22)33)29(4,5)6)13-21(18-32)37(35,36)20-16-24(30(7,8)9)27(34)25(17-20)31(10,11)12/h13-17,33-34H,1-12H3/b21-13+
InChIKeyCOCGQSSXPDWNBN-FYJGNVAPSA-N
XLogP7.63
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(methoxyamino)phenyl]sulfonylprop-2-enenitrile
CID 142966277
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile
CID 11247718
3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid
CID 11775061
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile
CID 72826812
(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile
CID 87616987
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile
CID 11248298
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile
CID 11752310
(E)-2-cyclooctylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
CID 11305008
(Z)-2-cyclooctylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
CID 87618076
(E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
CID 11235464
2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
CID 73084990
(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile
CID 11259214

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile (CID 11168464) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile is CC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile?
The InChIKey is COCGQSSXPDWNBN-FYJGNVAPSA-N. The full InChI is InChI=1S/C31H43NO4S/c1-28(2,3)22-14-19(15-23(26(22)33)29(4,5)6)13-21(18-32)37(35,36)20-16-24(30(7,8)9)27(34)25(17-20)31(10,11)12/h13-17,33-34H,1-12H3/b21-13+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile has a molecular weight of 525.76 g/mol, XLogP of 7.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 11168464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).