3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one

C21H34O4SSi — CID 89441340

IUPAC3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one
SMILESC=CCCCC(=O)C(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H34O4SSi/c1-7-8-10-15-19(22)20(16-17-25-27(5,6)21(2,3)4)26(23,24)18-13-11-9-12-14-18/h7,9,11-14,20H,1,8,10,15-17H2,2-6H3
InChIKeyBOORTGWXIXYJIA-UHFFFAOYSA-N
MW410.65 g/mol
LogP5.17
Rot. Bonds11

About 3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one

3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one (PubChem CID 89441340) has the molecular formula C21H34O4SSi and a molecular weight of 410.65 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one
PubChem CID89441340
Molecular FormulaC21H34O4SSi
Molecular Weight410.65 g/mol
Exact Mass410.19
IUPAC Name3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one
SMILESC=CCCCC(=O)C(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H34O4SSi/c1-7-8-10-15-19(22)20(16-17-25-27(5,6)21(2,3)4)26(23,24)18-13-11-9-12-14-18/h7,9,11-14,20H,1,8,10,15-17H2,2-6H3
InChIKeyBOORTGWXIXYJIA-UHFFFAOYSA-N
XLogP5.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one (CID 89441340) is 3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one is C=CCCCC(=O)C(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one?
The InChIKey is BOORTGWXIXYJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4SSi/c1-7-8-10-15-19(22)20(16-17-25-27(5,6)21(2,3)4)26(23,24)18-13-11-9-12-14-18/h7,9,11-14,20H,1,8,10,15-17H2,2-6H3.
What are the key properties of 3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one?
3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one has a molecular weight of 410.65 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one is sourced from PubChem (CID 89441340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).