6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane

C21H36O4SSi — CID 10693036

IUPAC6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane
SMILESCC(CCCCCO[Si](C)(C)C(C)(C)C)O/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H36O4SSi/c1-19(13-9-8-12-16-25-27(5,6)21(2,3)4)24-17-18-26(22,23)20-14-10-7-11-15-20/h7,10-11,14-15,17-19H,8-9,12-13,16H2,1-6H3/b18-17+
InChIKeyHKHNIBOOBCDQRY-ISLYRVAYSA-N
MW412.67 g/mol
LogP5.92
Rot. Bonds11

About 6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane

6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane (PubChem CID 10693036) has the molecular formula C21H36O4SSi and a molecular weight of 412.67 g/mol. Its IUPAC name is 6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane
PubChem CID10693036
Molecular FormulaC21H36O4SSi
Molecular Weight412.67 g/mol
Exact Mass412.21
IUPAC Name6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane
SMILESCC(CCCCCO[Si](C)(C)C(C)(C)C)O/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H36O4SSi/c1-19(13-9-8-12-16-25-27(5,6)21(2,3)4)24-17-18-26(22,23)20-14-10-7-11-15-20/h7,10-11,14-15,17-19H,8-9,12-13,16H2,1-6H3/b18-17+
InChIKeyHKHNIBOOBCDQRY-ISLYRVAYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 55.92
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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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane?
The IUPAC name of 6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane (CID 10693036) is 6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane is CC(CCCCCO[Si](C)(C)C(C)(C)C)O/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of 6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane?
The InChIKey is HKHNIBOOBCDQRY-ISLYRVAYSA-N. The full InChI is InChI=1S/C21H36O4SSi/c1-19(13-9-8-12-16-25-27(5,6)21(2,3)4)24-17-18-26(22,23)20-14-10-7-11-15-20/h7,10-11,14-15,17-19H,8-9,12-13,16H2,1-6H3/b18-17+.
What are the key properties of 6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane?
6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane has a molecular weight of 412.67 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10693036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).