1-adamantyl bis(triethylsilyl)methanesulfonate

C23H46O3SSi2 — CID 101224327

IUPAC1-adamantyl bis(triethylsilyl)methanesulfonate
SMILESCC[Si](CC)(CC)C([Si](CC)(CC)CC)S(=O)(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H46O3SSi2/c1-7-28(8-2,9-3)22(29(10-4,11-5)12-6)27(24,25)26-23-16-19-13-20(17-23)15-21(14-19)18-23/h19-22H,7-18H2,1-6H3
InChIKeyMGNWYDJVMCUEJX-UHFFFAOYSA-N
MW458.86 g/mol
LogP6.77
Rot. Bonds11

About 1-adamantyl bis(triethylsilyl)methanesulfonate

1-adamantyl bis(triethylsilyl)methanesulfonate (PubChem CID 101224327) has the molecular formula C23H46O3SSi2 and a molecular weight of 458.86 g/mol. Its IUPAC name is 1-adamantyl bis(triethylsilyl)methanesulfonate.

Molecular Properties

Compound Name1-adamantyl bis(triethylsilyl)methanesulfonate
PubChem CID101224327
Molecular FormulaC23H46O3SSi2
Molecular Weight458.86 g/mol
Exact Mass458.27
IUPAC Name1-adamantyl bis(triethylsilyl)methanesulfonate
SMILESCC[Si](CC)(CC)C([Si](CC)(CC)CC)S(=O)(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H46O3SSi2/c1-7-28(8-2,9-3)22(29(10-4,11-5)12-6)27(24,25)26-23-16-19-13-20(17-23)15-21(14-19)18-23/h19-22H,7-18H2,1-6H3
InChIKeyMGNWYDJVMCUEJX-UHFFFAOYSA-N
XLogP6.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-adamantyloxysulfonyl(methylsulfonyl)azanide
CID 140797852
1-adamantyl ethenesulfonate
CID 20743856
1-methoxyadamantane
CID 584854
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 90013927
2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 90013877
1-(butoxymethoxy)adamantane
CID 11310968
1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate
CID 155764690
1-adamantyl-diethyl-methoxysilane
CID 69273631
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
1-[(2R)-3-methylbutan-2-yl]oxyadamantane
CID 71229319
N-[1-(1-adamantyl)propyl]ethanesulfonamide
CID 22201503
(6R)-1-(1-iodoethoxy)tricyclo[4.3.1.13,8]undecane
CID 126641157

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl bis(triethylsilyl)methanesulfonate?
The IUPAC name of 1-adamantyl bis(triethylsilyl)methanesulfonate (CID 101224327) is 1-adamantyl bis(triethylsilyl)methanesulfonate.
What is the SMILES notation for 1-adamantyl bis(triethylsilyl)methanesulfonate?
The canonical SMILES for 1-adamantyl bis(triethylsilyl)methanesulfonate is CC[Si](CC)(CC)C([Si](CC)(CC)CC)S(=O)(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl bis(triethylsilyl)methanesulfonate?
The InChIKey is MGNWYDJVMCUEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O3SSi2/c1-7-28(8-2,9-3)22(29(10-4,11-5)12-6)27(24,25)26-23-16-19-13-20(17-23)15-21(14-19)18-23/h19-22H,7-18H2,1-6H3.
What are the key properties of 1-adamantyl bis(triethylsilyl)methanesulfonate?
1-adamantyl bis(triethylsilyl)methanesulfonate has a molecular weight of 458.86 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl bis(triethylsilyl)methanesulfonate is sourced from PubChem (CID 101224327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).