[(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane

C34H40O3SSi — CID 10602886

IUPAC[(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane
SMILESC=C/C=C/CCC=C=C(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H40O3SSi/c1-5-6-7-8-9-13-21-31(38(35,36)30-22-14-10-15-23-30)24-20-29-37-39(34(2,3)4,32-25-16-11-17-26-32)33-27-18-12-19-28-33/h5-7,10-19,22-23,25-28H,1,8-9,20,24,29H2,2-4H3/b7-6+
InChIKeyROOQPUCFLDPJMQ-VOTSOKGWSA-N
MW556.84 g/mol
LogP7.38
Rot. Bonds13

About [(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane

[(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane (PubChem CID 10602886) has the molecular formula C34H40O3SSi and a molecular weight of 556.84 g/mol. Its IUPAC name is [(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane
PubChem CID10602886
Molecular FormulaC34H40O3SSi
Molecular Weight556.84 g/mol
Exact Mass556.25
IUPAC Name[(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane
SMILESC=C/C=C/CCC=C=C(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H40O3SSi/c1-5-6-7-8-9-13-21-31(38(35,36)30-22-14-10-15-23-30)24-20-29-37-39(34(2,3)4,32-25-16-11-17-26-32)33-27-18-12-19-28-33/h5-7,10-19,22-23,25-28H,1,8-9,20,24,29H2,2-4H3/b7-6+
InChIKeyROOQPUCFLDPJMQ-VOTSOKGWSA-N
XLogP7.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.84
LogP ≤ 57.38
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane (CID 10602886) is [(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane is C=C/C=C/CCC=C=C(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane?
The InChIKey is ROOQPUCFLDPJMQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C34H40O3SSi/c1-5-6-7-8-9-13-21-31(38(35,36)30-22-14-10-15-23-30)24-20-29-37-39(34(2,3)4,32-25-16-11-17-26-32)33-27-18-12-19-28-33/h5-7,10-19,22-23,25-28H,1,8-9,20,24,29H2,2-4H3/b7-6+.
What are the key properties of [(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane?
[(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane has a molecular weight of 556.84 g/mol, XLogP of 7.38, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E)-4-(benzenesulfonyl)dodeca-4,5,9,11-tetraenoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 10602886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).