tert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane

C26H41NO3SSi — CID 101197765

IUPACtert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane
SMILESC=CC1=CC(CCCC/C=C/CO[Si](C)(C)C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C26H41NO3SSi/c1-8-23-20-24(27(21-23)31(28,29)25-17-15-22(2)16-18-25)14-12-10-9-11-13-19-30-32(6,7)26(3,4)5/h8,11,13,15-18,20,24H,1,9-10,12,14,19,21H2,2-7H3/b13-11+
InChIKeyPDLIUWSXIZZDAY-ACCUITESSA-N
MW475.77 g/mol
LogP6.62
Rot. Bonds11

About tert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane

tert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane (PubChem CID 101197765) has the molecular formula C26H41NO3SSi and a molecular weight of 475.77 g/mol. Its IUPAC name is tert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane
PubChem CID101197765
Molecular FormulaC26H41NO3SSi
Molecular Weight475.77 g/mol
Exact Mass475.26
IUPAC Nametert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane
SMILESC=CC1=CC(CCCC/C=C/CO[Si](C)(C)C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C26H41NO3SSi/c1-8-23-20-24(27(21-23)31(28,29)25-17-15-22(2)16-18-25)14-12-10-9-11-13-19-30-32(6,7)26(3,4)5/h8,11,13,15-18,20,24H,1,9-10,12,14,19,21H2,2-7H3/b13-11+
InChIKeyPDLIUWSXIZZDAY-ACCUITESSA-N
XLogP6.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.77
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102462603
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
tert-butyl-dimethyl-[[1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methoxy]silane
CID 11269094
tert-butyl-dimethyl-[[(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methoxy]silane
CID 10450874
3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 11783705
tert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane
CID 100970654
tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 46703566
[(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10950015
[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 59051238
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(Z,4R)-13-cyanotridec-9-en-4-yl]-4-methylbenzenesulfonamide
CID 11191854
2-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 134965346

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane (CID 101197765) is tert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane is C=CC1=CC(CCCC/C=C/CO[Si](C)(C)C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of tert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane?
The InChIKey is PDLIUWSXIZZDAY-ACCUITESSA-N. The full InChI is InChI=1S/C26H41NO3SSi/c1-8-23-20-24(27(21-23)31(28,29)25-17-15-22(2)16-18-25)14-12-10-9-11-13-19-30-32(6,7)26(3,4)5/h8,11,13,15-18,20,24H,1,9-10,12,14,19,21H2,2-7H3/b13-11+.
What are the key properties of tert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane?
tert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane has a molecular weight of 475.77 g/mol, XLogP of 6.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane is sourced from PubChem (CID 101197765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).