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

C24H29NO4S — CID 87616987

IUPAC(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile
SMILESCOc1cccc(S(=O)(=O)/C(C#N)=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C24H29NO4S/c1-23(2,3)20-12-16(13-21(22(20)26)24(4,5)6)11-19(15-25)30(27,28)18-10-8-9-17(14-18)29-7/h8-14,26H,1-7H3/b19-11-
InChIKeyUFSSPMUNYSKZJZ-ODLFYWEKSA-N
MW427.57 g/mol
LogP5.33
Rot. Bonds4

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

(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile (PubChem CID 87616987) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile
PubChem CID87616987
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile
SMILESCOc1cccc(S(=O)(=O)/C(C#N)=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C24H29NO4S/c1-23(2,3)20-12-16(13-21(22(20)26)24(4,5)6)11-19(15-25)30(27,28)18-10-8-9-17(14-18)29-7/h8-14,26H,1-7H3/b19-11-
InChIKeyUFSSPMUNYSKZJZ-ODLFYWEKSA-N
XLogP5.33
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.33
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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Related Compounds

3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid
CID 11775061
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile
CID 11168464
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(methoxyamino)phenyl]sulfonylprop-2-enenitrile
CID 142966277
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile
CID 72826812
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile
CID 11247718
(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile
CID 11259214
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile
CID 11752310
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile
CID 11315592
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile
CID 11248298
(E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
CID 15410492
3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4797171

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile (CID 87616987) is (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile is COc1cccc(S(=O)(=O)/C(C#N)=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.
What is the InChIKey of (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile?
The InChIKey is UFSSPMUNYSKZJZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-23(2,3)20-12-16(13-21(22(20)26)24(4,5)6)11-19(15-25)30(27,28)18-10-8-9-17(14-18)29-7/h8-14,26H,1-7H3/b19-11-.
What are the key properties of (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile?
(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile has a molecular weight of 427.57 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 87616987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).