3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid

C24H27NO5S — CID 11775061

IUPAC3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2cccc(C(=O)O)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H27NO5S/c1-23(2,3)19-11-15(12-20(21(19)26)24(4,5)6)10-18(14-25)31(29,30)17-9-7-8-16(13-17)22(27)28/h7-13,26H,1-6H3,(H,27,28)/b18-10+
InChIKeyCDDGKFQBXCUZQA-VCHYOVAHSA-N
MW441.55 g/mol
LogP5.02
Rot. Bonds4

About 3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid

3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid (PubChem CID 11775061) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid
PubChem CID11775061
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2cccc(C(=O)O)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H27NO5S/c1-23(2,3)19-11-15(12-20(21(19)26)24(4,5)6)10-18(14-25)31(29,30)17-9-7-8-16(13-17)22(27)28/h7-13,26H,1-6H3,(H,27,28)/b18-10+
InChIKeyCDDGKFQBXCUZQA-VCHYOVAHSA-N
XLogP5.02
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.02
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

(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-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile
CID 11168464
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-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(methoxyamino)phenyl]sulfonylprop-2-enenitrile
CID 142966277
(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-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile
CID 11752310
(E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
CID 11235464
(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile
CID 15516470
(E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
CID 15410492
(E)-2-cyclooctylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
CID 11305008

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid?
The IUPAC name of 3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid (CID 11775061) is 3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid?
The canonical SMILES for 3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid is CC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2cccc(C(=O)O)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid?
The InChIKey is CDDGKFQBXCUZQA-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-23(2,3)19-11-15(12-20(21(19)26)24(4,5)6)10-18(14-25)31(29,30)17-9-7-8-16(13-17)22(27)28/h7-13,26H,1-6H3,(H,27,28)/b18-10+.
What are the key properties of 3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid?
3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid has a molecular weight of 441.55 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid is sourced from PubChem (CID 11775061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).