[4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate

C36H42O5SSi — CID 11061125

IUPAC[4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate
SMILESCC(=O)OC(CCc1ccccc1)C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H42O5SSi/c1-29(37)41-34(26-25-30-17-9-5-10-18-30)35(42(38,39)31-19-11-6-12-20-31)27-28-40-43(36(2,3)4,32-21-13-7-14-22-32)33-23-15-8-16-24-33/h5-24,34-35H,25-28H2,1-4H3
InChIKeyGEGNQOJXTLKHST-UHFFFAOYSA-N
MW614.88 g/mol
LogP6.36
Rot. Bonds13

About [4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate

[4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate (PubChem CID 11061125) has the molecular formula C36H42O5SSi and a molecular weight of 614.88 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate
PubChem CID11061125
Molecular FormulaC36H42O5SSi
Molecular Weight614.88 g/mol
Exact Mass614.25
IUPAC Name[4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate
SMILESCC(=O)OC(CCc1ccccc1)C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H42O5SSi/c1-29(37)41-34(26-25-30-17-9-5-10-18-30)35(42(38,39)31-19-11-6-12-20-31)27-28-40-43(36(2,3)4,32-21-13-7-14-22-32)33-23-15-8-16-24-33/h5-24,34-35H,25-28H2,1-4H3
InChIKeyGEGNQOJXTLKHST-UHFFFAOYSA-N
XLogP6.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.88
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane
CID 11061020
[1-(Benzenesulfonyl)-1,4-diphenylbutan-2-yl] acetate
CID 132604707
(4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one
CID 134847180
Tert-butyl-[4-(4-fluorophenyl)sulfonyl-5-phenylpentoxy]-diphenylsilane
CID 10578797
(3R*,4S*,5R*)-5-[3-(t-butyldiphenylsilyloxy)propyl]-2-oxo-4-phenyl-3-phenylsulfinyltetrahydrofuran
CID 56623966
3-(Benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one
CID 70376807
[(3S,5R,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate
CID 9987601
[(E)-4-(benzenesulfonyl)-1,6-diphenylhex-1-en-3-yl] acetate
CID 10410674
[4-(Benzenesulfonyl)-6-methyl-1-phenylhept-5-en-3-yl] acetate
CID 10475260
tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane
CID 10746273
[(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane
CID 10961819
(4R,6R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one
CID 10984613

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate?
The IUPAC name of [4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate (CID 11061125) is [4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate.
What is the SMILES notation for [4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate?
The canonical SMILES for [4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate is CC(=O)OC(CCc1ccccc1)C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate?
The InChIKey is GEGNQOJXTLKHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O5SSi/c1-29(37)41-34(26-25-30-17-9-5-10-18-30)35(42(38,39)31-19-11-6-12-20-31)27-28-40-43(36(2,3)4,32-21-13-7-14-22-32)33-23-15-8-16-24-33/h5-24,34-35H,25-28H2,1-4H3.
What are the key properties of [4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate?
[4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate has a molecular weight of 614.88 g/mol, XLogP of 6.36, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate is sourced from PubChem (CID 11061125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).