tert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane

C21H34F2O2SSi — CID 162623282

IUPACtert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane
SMILESCOc1ccc(S[C@@H](C=C(F)F)CCCCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H34F2O2SSi/c1-21(2,3)27(5,6)25-15-9-7-8-10-19(16-20(22)23)26-18-13-11-17(24-4)12-14-18/h11-14,16,19H,7-10,15H2,1-6H3/t19-/m1/s1
InChIKeyWYLVOYCQSZLHOB-LJQANCHMSA-N
MW416.65 g/mol
LogP7.52
Rot. Bonds11

About tert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane

tert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane (PubChem CID 162623282) has the molecular formula C21H34F2O2SSi and a molecular weight of 416.65 g/mol. Its IUPAC name is tert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane
PubChem CID162623282
Molecular FormulaC21H34F2O2SSi
Molecular Weight416.65 g/mol
Exact Mass416.20
IUPAC Nametert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane
SMILESCOc1ccc(S[C@@H](C=C(F)F)CCCCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H34F2O2SSi/c1-21(2,3)27(5,6)25-15-9-7-8-10-19(16-20(22)23)26-18-13-11-17(24-4)12-14-18/h11-14,16,19H,7-10,15H2,1-6H3/t19-/m1/s1
InChIKeyWYLVOYCQSZLHOB-LJQANCHMSA-N
XLogP7.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.52
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane (CID 162623282) is tert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane is COc1ccc(S[C@@H](C=C(F)F)CCCCCO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane?
The InChIKey is WYLVOYCQSZLHOB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H34F2O2SSi/c1-21(2,3)27(5,6)25-15-9-7-8-10-19(16-20(22)23)26-18-13-11-17(24-4)12-14-18/h11-14,16,19H,7-10,15H2,1-6H3/t19-/m1/s1.
What are the key properties of tert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane?
tert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane has a molecular weight of 416.65 g/mol, XLogP of 7.52, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(6R)-8,8-difluoro-6-(4-methoxyphenyl)sulfanyloct-7-enoxy]-dimethylsilane is sourced from PubChem (CID 162623282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).