[3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane

C21H34O6SSi — CID 135050285

IUPAC[3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane
SMILESCOC(CC(C1C=C(O[Si](C)(C)C)CCC1)S(=O)(=O)c1ccccc1)(OC)OC
InChIInChI=1S/C21H34O6SSi/c1-24-21(25-2,26-3)16-20(28(22,23)19-13-8-7-9-14-19)17-11-10-12-18(15-17)27-29(4,5)6/h7-9,13-15,17,20H,10-12,16H2,1-6H3
InChIKeyQZPVKXJMWUBDKC-UHFFFAOYSA-N
MW442.65 g/mol
LogP4.35
Rot. Bonds10

About [3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane

[3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane (PubChem CID 135050285) has the molecular formula C21H34O6SSi and a molecular weight of 442.65 g/mol. Its IUPAC name is [3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane
PubChem CID135050285
Molecular FormulaC21H34O6SSi
Molecular Weight442.65 g/mol
Exact Mass442.18
IUPAC Name[3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane
SMILESCOC(CC(C1C=C(O[Si](C)(C)C)CCC1)S(=O)(=O)c1ccccc1)(OC)OC
InChIInChI=1S/C21H34O6SSi/c1-24-21(25-2,26-3)16-20(28(22,23)19-13-8-7-9-14-19)17-11-10-12-18(15-17)27-29(4,5)6/h7-9,13-15,17,20H,10-12,16H2,1-6H3
InChIKeyQZPVKXJMWUBDKC-UHFFFAOYSA-N
XLogP4.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S)-1-(benzenesulfonyl)-2,4-dimethyl-6-(oxiran-2-yl)hexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 11133706
[(1R,2R,4R)-4-(benzenesulfonylmethyl)-2-methoxycyclohexyl]oxy-tert-butyl-dimethylsilane
CID 14240060
[(2S,3S)-5-(benzenesulfonyl)-2-(methoxymethoxy)-3-methylpentoxy]-tert-butyl-dimethylsilane
CID 134878980
[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134936858
[(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene
CID 138972303
[(1R,2R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl]methyl tert-butyl carbonate
CID 139182732
[(4R)-6-(benzenesulfonyl)-4-methylhexoxy]-tert-butyl-dimethylsilane
CID 11100736
tert-butyl-[5-(3,4-dihydro-2H-pyran-6-yl)-5-(4-methylphenyl)sulfonylpentoxy]-dimethylsilane
CID 21637127
[7-(Benzenesulfonyl)-3-ethylheptan-3-yl]oxy-trimethylsilane
CID 19791069
[(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane
CID 140807462
2-[(1R,3S)-3-(benzenesulfonylmethyl)cyclopentyl]ethoxy-tert-butyl-dimethylsilane
CID 141531018
1-Methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene
CID 150028851

Frequently Asked Questions

What is the IUPAC name of [3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane?
The IUPAC name of [3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane (CID 135050285) is [3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane.
What is the SMILES notation for [3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane?
The canonical SMILES for [3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane is COC(CC(C1C=C(O[Si](C)(C)C)CCC1)S(=O)(=O)c1ccccc1)(OC)OC.
What is the InChIKey of [3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane?
The InChIKey is QZPVKXJMWUBDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6SSi/c1-24-21(25-2,26-3)16-20(28(22,23)19-13-8-7-9-14-19)17-11-10-12-18(15-17)27-29(4,5)6/h7-9,13-15,17,20H,10-12,16H2,1-6H3.
What are the key properties of [3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane?
[3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane has a molecular weight of 442.65 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane is sourced from PubChem (CID 135050285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).