[5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane

C33H42O4SSi — CID 101056844

IUPAC[5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCCCC(C=C(c1ccccc1)c1ccccc1)O/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H42O4SSi/c1-33(2,3)39(4,5)37-24-16-15-21-30(36-25-26-38(34,35)31-22-13-8-14-23-31)27-32(28-17-9-6-10-18-28)29-19-11-7-12-20-29/h6-14,17-20,22-23,25-27,30H,15-16,21,24H2,1-5H3/b26-25+
InChIKeyJGGWBZSBSBCPOE-OCEACIFDSA-N
MW562.85 g/mol
LogP8.64
Rot. Bonds13

About [5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane

[5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane (PubChem CID 101056844) has the molecular formula C33H42O4SSi and a molecular weight of 562.85 g/mol. Its IUPAC name is [5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane
PubChem CID101056844
Molecular FormulaC33H42O4SSi
Molecular Weight562.85 g/mol
Exact Mass562.26
IUPAC Name[5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCCCC(C=C(c1ccccc1)c1ccccc1)O/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H42O4SSi/c1-33(2,3)39(4,5)37-24-16-15-21-30(36-25-26-38(34,35)31-22-13-8-14-23-31)27-32(28-17-9-6-10-18-28)29-19-11-7-12-20-29/h6-14,17-20,22-23,25-27,30H,15-16,21,24H2,1-5H3/b26-25+
InChIKeyJGGWBZSBSBCPOE-OCEACIFDSA-N
XLogP8.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.85
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
CID 10438503
[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10951578
[(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 16723992
(2R,4RS,6E,10R,13RS,14R)-13-Benzyloxy-1,16-bis-(tert-butyldimethylsilyloxy)-2,6,10,14-tetramethyl-6-hexadecen-4-yl phenyl sulfone
CID 23727958
[(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane
CID 102002045
[4-[(E)-2-(benzenesulfonyl)ethenoxy]-4-phenylbutoxy]-tert-butyl-dimethylsilane
CID 10527376
[(5E,9E)-3-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-2-propan-2-ylundeca-5,9-dienoxy]-tert-butyl-diphenylsilane
CID 10533081
[4-[(Z)-2-(benzenesulfonyl)ethenoxy]-4-phenylbutoxy]-tert-butyl-dimethylsilane
CID 10694700
tert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane
CID 10974477
[(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane
CID 11017650
[3-[(Z)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene
CID 11070072
[4-[(Z)-2-(benzenesulfonyl)ethenoxy]-6,6-diphenylhex-5-enoxy]-tert-butyl-dimethylsilane
CID 11114333

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane (CID 101056844) is [5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCCCCC(C=C(c1ccccc1)c1ccccc1)O/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of [5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane?
The InChIKey is JGGWBZSBSBCPOE-OCEACIFDSA-N. The full InChI is InChI=1S/C33H42O4SSi/c1-33(2,3)39(4,5)37-24-16-15-21-30(36-25-26-38(34,35)31-22-13-8-14-23-31)27-32(28-17-9-6-10-18-28)29-19-11-7-12-20-29/h6-14,17-20,22-23,25-27,30H,15-16,21,24H2,1-5H3/b26-25+.
What are the key properties of [5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane?
[5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane has a molecular weight of 562.85 g/mol, XLogP of 8.64, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 101056844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).