methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate

C29H34O5SSi — CID 102238808

IUPACmethyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate
SMILESCOC(=O)C(C/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34O5SSi/c1-29(2,3)36(25-18-10-6-11-19-25,26-20-12-7-13-21-26)34-23-15-14-22-27(28(30)33-4)35(31,32)24-16-8-5-9-17-24/h5-21,27H,22-23H2,1-4H3/b15-14+
InChIKeyLSCOJASYGWVGSD-CCEZHUSRSA-N
MW522.74 g/mol
LogP4.52
Rot. Bonds10

About methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate

methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate (PubChem CID 102238808) has the molecular formula C29H34O5SSi and a molecular weight of 522.74 g/mol. Its IUPAC name is methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate
PubChem CID102238808
Molecular FormulaC29H34O5SSi
Molecular Weight522.74 g/mol
Exact Mass522.19
IUPAC Namemethyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate
SMILESCOC(=O)C(C/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34O5SSi/c1-29(2,3)36(25-18-10-6-11-19-25,26-20-12-7-13-21-26)34-23-15-14-22-27(28(30)33-4)35(31,32)24-16-8-5-9-17-24/h5-21,27H,22-23H2,1-4H3/b15-14+
InChIKeyLSCOJASYGWVGSD-CCEZHUSRSA-N
XLogP4.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z,6Z,10Z)-1-(tert-Butyldiphenylsilyloxy)-9-benzenesulfonyl-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 131749538
tert-butyl-[(Z,4S)-4-methyl-5-[(R)-phenylsulfinyl]pent-2-enoxy]-diphenylsilane
CID 10863530
[(2R)-3-(benzenesulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 10994068
[(E)-5-(benzenesulfonyl)pent-4-enoxy]-tert-butyl-diphenylsilane
CID 16081893
ethyl (E)-6-(benzenesulfonyl)-4-[[dimethyl(phenyl)silyl]methyl]hex-5-enoate
CID 53304615
methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
CID 102238800
methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
CID 102238807
tert-butyl-[(Z,4S)-4-methyl-5-[(S)-phenylsulfinyl]pent-2-enoxy]-diphenylsilane
CID 134880777
tert-butyl-[(E,4S)-4-methyl-5-[(R)-phenylsulfinyl]pent-2-enoxy]-diphenylsilane
CID 134880939
[(2Z)-6-(benzenesulfinyl)octa-2,6,7-trienoxy]-tert-butyl-diphenylsilane
CID 134972263
Tert-butyl-[4-(4-fluorophenyl)sulfonylbutoxy]-diphenylsilane
CID 10719175
(3R,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-one
CID 10028719

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate?
The IUPAC name of methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate (CID 102238808) is methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate.
What is the SMILES notation for methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate?
The canonical SMILES for methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate is COC(=O)C(C/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate?
The InChIKey is LSCOJASYGWVGSD-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H34O5SSi/c1-29(2,3)36(25-18-10-6-11-19-25,26-20-12-7-13-21-26)34-23-15-14-22-27(28(30)33-4)35(31,32)24-16-8-5-9-17-24/h5-21,27H,22-23H2,1-4H3/b15-14+.
What are the key properties of methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate?
methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate has a molecular weight of 522.74 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enoate is sourced from PubChem (CID 102238808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).