[(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane

C18H26O3SSi — CID 101044433

IUPAC[(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CCC(S(=O)(=O)c2ccccc2)=C1
InChIInChI=1S/C18H26O3SSi/c1-18(2,3)23(4,5)21-15-10-9-13-17(14-15)22(19,20)16-11-7-6-8-12-16/h6-12,14-15H,13H2,1-5H3/t15-/m0/s1
InChIKeyJVCCFPDTUCAPPP-HNNXBMFYSA-N
MW350.56 g/mol
LogP4.69
Rot. Bonds4

About [(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane

[(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 101044433) has the molecular formula C18H26O3SSi and a molecular weight of 350.56 g/mol. Its IUPAC name is [(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID101044433
Molecular FormulaC18H26O3SSi
Molecular Weight350.56 g/mol
Exact Mass350.14
IUPAC Name[(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CCC(S(=O)(=O)c2ccccc2)=C1
InChIInChI=1S/C18H26O3SSi/c1-18(2,3)23(4,5)21-15-10-9-13-17(14-15)22(19,20)16-11-7-6-8-12-16/h6-12,14-15H,13H2,1-5H3/t15-/m0/s1
InChIKeyJVCCFPDTUCAPPP-HNNXBMFYSA-N
XLogP4.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.56
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane (CID 101044433) is [(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1C=CCC(S(=O)(=O)c2ccccc2)=C1.
What is the InChIKey of [(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is JVCCFPDTUCAPPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26O3SSi/c1-18(2,3)23(4,5)21-15-10-9-13-17(14-15)22(19,20)16-11-7-6-8-12-16/h6-12,14-15H,13H2,1-5H3/t15-/m0/s1.
What are the key properties of [(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane?
[(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 350.56 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 101044433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).