triethylsilyl 3,5-dimethylbenzenesulfonate

C14H24O3SSi — CID 21102988

IUPACtriethylsilyl 3,5-dimethylbenzenesulfonate
SMILESCC[Si](CC)(CC)OS(=O)(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C14H24O3SSi/c1-6-19(7-2,8-3)17-18(15,16)14-10-12(4)9-13(5)11-14/h9-11H,6-8H2,1-5H3
InChIKeyXRDIVVWGFSKDHV-UHFFFAOYSA-N
MW300.50 g/mol
LogP4.01
Rot. Bonds6

About triethylsilyl 3,5-dimethylbenzenesulfonate

triethylsilyl 3,5-dimethylbenzenesulfonate (PubChem CID 21102988) has the molecular formula C14H24O3SSi and a molecular weight of 300.50 g/mol. Its IUPAC name is triethylsilyl 3,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Nametriethylsilyl 3,5-dimethylbenzenesulfonate
PubChem CID21102988
Molecular FormulaC14H24O3SSi
Molecular Weight300.50 g/mol
Exact Mass300.12
IUPAC Nametriethylsilyl 3,5-dimethylbenzenesulfonate
SMILESCC[Si](CC)(CC)OS(=O)(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C14H24O3SSi/c1-6-19(7-2,8-3)17-18(15,16)14-10-12(4)9-13(5)11-14/h9-11H,6-8H2,1-5H3
InChIKeyXRDIVVWGFSKDHV-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethylsilyl 3,5-dimethylbenzenesulfonate?
The IUPAC name of triethylsilyl 3,5-dimethylbenzenesulfonate (CID 21102988) is triethylsilyl 3,5-dimethylbenzenesulfonate.
What is the SMILES notation for triethylsilyl 3,5-dimethylbenzenesulfonate?
The canonical SMILES for triethylsilyl 3,5-dimethylbenzenesulfonate is CC[Si](CC)(CC)OS(=O)(=O)c1cc(C)cc(C)c1.
What is the InChIKey of triethylsilyl 3,5-dimethylbenzenesulfonate?
The InChIKey is XRDIVVWGFSKDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3SSi/c1-6-19(7-2,8-3)17-18(15,16)14-10-12(4)9-13(5)11-14/h9-11H,6-8H2,1-5H3.
What are the key properties of triethylsilyl 3,5-dimethylbenzenesulfonate?
triethylsilyl 3,5-dimethylbenzenesulfonate has a molecular weight of 300.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethylsilyl 3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 21102988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).