4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane

C29H36O3SSi — CID 10791316

IUPAC4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane
SMILESC=CCC(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H36O3SSi/c1-5-16-25(33(30,31)26-17-9-6-10-18-26)19-15-24-32-34(29(2,3)4,27-20-11-7-12-21-27)28-22-13-8-14-23-28/h5-14,17-18,20-23,25H,1,15-16,19,24H2,2-4H3
InChIKeyDLAJINOMNNKGIS-UHFFFAOYSA-N
MW492.76 g/mol
LogP5.76
Rot. Bonds11

About 4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane

4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane (PubChem CID 10791316) has the molecular formula C29H36O3SSi and a molecular weight of 492.76 g/mol. Its IUPAC name is 4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane
PubChem CID10791316
Molecular FormulaC29H36O3SSi
Molecular Weight492.76 g/mol
Exact Mass492.22
IUPAC Name4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane
SMILESC=CCC(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H36O3SSi/c1-5-16-25(33(30,31)26-17-9-6-10-18-26)19-15-24-32-34(29(2,3)4,27-20-11-7-12-21-27)28-22-13-8-14-23-28/h5-14,17-18,20-23,25H,1,15-16,19,24H2,2-4H3
InChIKeyDLAJINOMNNKGIS-UHFFFAOYSA-N
XLogP5.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.76
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane?
The IUPAC name of 4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane (CID 10791316) is 4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for 4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane?
The canonical SMILES for 4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane is C=CCC(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane?
The InChIKey is DLAJINOMNNKGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O3SSi/c1-5-16-25(33(30,31)26-17-9-6-10-18-26)19-15-24-32-34(29(2,3)4,27-20-11-7-12-21-27)28-22-13-8-14-23-28/h5-14,17-18,20-23,25H,1,15-16,19,24H2,2-4H3.
What are the key properties of 4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane?
4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane has a molecular weight of 492.76 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)hept-6-enoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 10791316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).