[benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate

C17H22O3SSi — CID 21102862

IUPAC[benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate
SMILESCc1cc(C)cc(S(=O)(=O)O[Si](C)(C)Cc2ccccc2)c1
InChIInChI=1S/C17H22O3SSi/c1-14-10-15(2)12-17(11-14)21(18,19)20-22(3,4)13-16-8-6-5-7-9-16/h5-12H,13H2,1-4H3
InChIKeyJVLGPKXZADXCOA-UHFFFAOYSA-N
MW334.51 g/mol
LogP4.00
Rot. Bonds5

About [benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate

[benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate (PubChem CID 21102862) has the molecular formula C17H22O3SSi and a molecular weight of 334.51 g/mol. Its IUPAC name is [benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate
PubChem CID21102862
Molecular FormulaC17H22O3SSi
Molecular Weight334.51 g/mol
Exact Mass334.11
IUPAC Name[benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate
SMILESCc1cc(C)cc(S(=O)(=O)O[Si](C)(C)Cc2ccccc2)c1
InChIInChI=1S/C17H22O3SSi/c1-14-10-15(2)12-17(11-14)21(18,19)20-22(3,4)13-16-8-6-5-7-9-16/h5-12H,13H2,1-4H3
InChIKeyJVLGPKXZADXCOA-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[dimethyl(2-phenylethyl)silyl] benzenesulfonate
CID 87329787
triethylsilyl 3,5-dimethylbenzenesulfonate
CID 21102988
tributylsilyl 3,5-dimethylbenzenesulfonate
CID 21102981
(2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate
CID 10970062
N-benzyl-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 126386470
1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate
CID 21102816
propyl 3,5-dimethylbenzenesulfonate
CID 139720077
trimethylsilylmethyl benzenesulfonate
CID 23238373
benzyl-[(3,5-dinitrophenyl)methoxy]-dimethylsilane
CID 91737520
N-benzyl-N,3-dimethyl-5-sulfamoylbenzamide
CID 110678045
1-[2-(3,5-dimethylphenyl)ethyl]-3,5-dimethylbenzene;2-phenylethylbenzene
CID 173107098
benzyl-[3-[benzyl(dimethyl)silyl]oxy-2,2-dimethylpropoxy]-dimethylsilane
CID 69305506

Frequently Asked Questions

What is the IUPAC name of [benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate?
The IUPAC name of [benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate (CID 21102862) is [benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate.
What is the SMILES notation for [benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate?
The canonical SMILES for [benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate is Cc1cc(C)cc(S(=O)(=O)O[Si](C)(C)Cc2ccccc2)c1.
What is the InChIKey of [benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate?
The InChIKey is JVLGPKXZADXCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3SSi/c1-14-10-15(2)12-17(11-14)21(18,19)20-22(3,4)13-16-8-6-5-7-9-16/h5-12H,13H2,1-4H3.
What are the key properties of [benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate?
[benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate has a molecular weight of 334.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl(dimethyl)silyl] 3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 21102862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).