1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one

C22H26O5SSi — CID 158937467

IUPAC1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one
SMILESCOc1ccc(OC)c(CS(=O)(=O)c2ccc(CC(=O)C#C[Si](C)(C)C)cc2)c1
InChIInChI=1S/C22H26O5SSi/c1-26-20-8-11-22(27-2)18(15-20)16-28(24,25)21-9-6-17(7-10-21)14-19(23)12-13-29(3,4)5/h6-11,15H,14,16H2,1-5H3
InChIKeyJJVFGFWJHWRKOK-UHFFFAOYSA-N
MW430.60 g/mol
LogP3.67
Rot. Bonds7

About 1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one

1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one (PubChem CID 158937467) has the molecular formula C22H26O5SSi and a molecular weight of 430.60 g/mol. Its IUPAC name is 1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one.

Molecular Properties

Compound Name1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one
PubChem CID158937467
Molecular FormulaC22H26O5SSi
Molecular Weight430.60 g/mol
Exact Mass430.13
IUPAC Name1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one
SMILESCOc1ccc(OC)c(CS(=O)(=O)c2ccc(CC(=O)C#C[Si](C)(C)C)cc2)c1
InChIInChI=1S/C22H26O5SSi/c1-26-20-8-11-22(27-2)18(15-20)16-28(24,25)21-9-6-17(7-10-21)14-19(23)12-13-29(3,4)5/h6-11,15H,14,16H2,1-5H3
InChIKeyJJVFGFWJHWRKOK-UHFFFAOYSA-N
XLogP3.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide
CID 161186562
3-(benzenesulfonylmethyl)-N-[(2,5-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 33114149
1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one
CID 161249289
4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one
CID 22949933
5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 5123643
N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 161186563
[3-[(4-chlorophenyl)sulfonylmethyl]-4-methoxyphenyl]methanamine
CID 64640596
N'-[2-(2,5-dimethoxyphenyl)acetyl]-2-(4-fluorophenyl)acetohydrazide
CID 78822007
4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444316
3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444077
4-[(4-fluorophenyl)sulfonylmethyl]-2-methoxyphenol
CID 127244158
[2-methoxy-5-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
CID 65343771

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one?
The IUPAC name of 1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one (CID 158937467) is 1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one.
What is the SMILES notation for 1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one?
The canonical SMILES for 1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one is COc1ccc(OC)c(CS(=O)(=O)c2ccc(CC(=O)C#C[Si](C)(C)C)cc2)c1.
What is the InChIKey of 1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one?
The InChIKey is JJVFGFWJHWRKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5SSi/c1-26-20-8-11-22(27-2)18(15-20)16-28(24,25)21-9-6-17(7-10-21)14-19(23)12-13-29(3,4)5/h6-11,15H,14,16H2,1-5H3.
What are the key properties of 1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one?
1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one has a molecular weight of 430.60 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one is sourced from PubChem (CID 158937467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).