3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate

C18H24O3SSi — CID 10427862

IUPAC3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[Si](C)(C)c2ccccc2)cc1
InChIInChI=1S/C18H24O3SSi/c1-16-10-12-17(13-11-16)22(19,20)21-14-7-15-23(2,3)18-8-5-4-6-9-18/h4-6,8-13H,7,14-15H2,1-3H3
InChIKeyCEIKCZJLXGTNKO-UHFFFAOYSA-N
MW348.54 g/mol
LogP3.71
Rot. Bonds7

About 3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate

3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate (PubChem CID 10427862) has the molecular formula C18H24O3SSi and a molecular weight of 348.54 g/mol. Its IUPAC name is 3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate
PubChem CID10427862
Molecular FormulaC18H24O3SSi
Molecular Weight348.54 g/mol
Exact Mass348.12
IUPAC Name3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[Si](C)(C)c2ccccc2)cc1
InChIInChI=1S/C18H24O3SSi/c1-16-10-12-17(13-11-16)22(19,20)21-14-7-15-23(2,3)18-8-5-4-6-9-18/h4-6,8-13H,7,14-15H2,1-3H3
InChIKeyCEIKCZJLXGTNKO-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.71
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Methyl p-toluenesulfonate
CID 6645
Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
Triethylene glycol di-p-tosylate
CID 316652
Propyl p-toluenesulfonate
CID 69035
Cyclohexyl p-toluenesulfonate
CID 13722
2-Pentanol, 2-(4-methylbenzenesulfonate)
CID 99753
Isopropyl tosylate
CID 598985
Ethylene glycol ditosylate
CID 228289
Isobutyl p-toluenesulfonate
CID 310590
Hexyl p-Toluenesulfonate
CID 220448
3-(4-Methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
CID 230370

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate (CID 10427862) is 3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC[Si](C)(C)c2ccccc2)cc1.
What is the InChIKey of 3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate?
The InChIKey is CEIKCZJLXGTNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3SSi/c1-16-10-12-17(13-11-16)22(19,20)21-14-7-15-23(2,3)18-8-5-4-6-9-18/h4-6,8-13H,7,14-15H2,1-3H3.
What are the key properties of 3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate?
3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate has a molecular weight of 348.54 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10427862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).