3-trimethylsilylpropyl 4-ethylbenzenesulfonate

C14H24O3SSi — CID 21102850

IUPAC3-trimethylsilylpropyl 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)OCCC[Si](C)(C)C)cc1
InChIInChI=1S/C14H24O3SSi/c1-5-13-7-9-14(10-8-13)18(15,16)17-11-6-12-19(2,3)4/h7-10H,5-6,11-12H2,1-4H3
InChIKeyHWKIERIVGAKHAK-UHFFFAOYSA-N
MW300.50 g/mol
LogP3.68
Rot. Bonds7

About 3-trimethylsilylpropyl 4-ethylbenzenesulfonate

3-trimethylsilylpropyl 4-ethylbenzenesulfonate (PubChem CID 21102850) has the molecular formula C14H24O3SSi and a molecular weight of 300.50 g/mol. Its IUPAC name is 3-trimethylsilylpropyl 4-ethylbenzenesulfonate.

Molecular Properties

Compound Name3-trimethylsilylpropyl 4-ethylbenzenesulfonate
PubChem CID21102850
Molecular FormulaC14H24O3SSi
Molecular Weight300.50 g/mol
Exact Mass300.12
IUPAC Name3-trimethylsilylpropyl 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)OCCC[Si](C)(C)C)cc1
InChIInChI=1S/C14H24O3SSi/c1-5-13-7-9-14(10-8-13)18(15,16)17-11-6-12-19(2,3)4/h7-10H,5-6,11-12H2,1-4H3
InChIKeyHWKIERIVGAKHAK-UHFFFAOYSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.50
LogP ≤ 53.68
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

3-trimethylsilylpropyl benzenesulfonate
CID 21102851
3-methoxypropyl 4-ethylbenzenesulfonate
CID 139894241
butyl 4-hexadecylbenzenesulfonate
CID 57158675
triethylsilyl 4-ethylbenzenesulfonate
CID 22104928
2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate
CID 21102675
(4-butoxysulfonylphenyl)methanesulfinic acid
CID 174879625
3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate
CID 101011870
butyl 4-tert-butylbenzenesulfonate
CID 22436743
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
propyl 4-(2-bromoethyl)benzenesulfonate
CID 121223069
hexyl 4-bromobenzenesulfonate
CID 121007166
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429

Frequently Asked Questions

What is the IUPAC name of 3-trimethylsilylpropyl 4-ethylbenzenesulfonate?
The IUPAC name of 3-trimethylsilylpropyl 4-ethylbenzenesulfonate (CID 21102850) is 3-trimethylsilylpropyl 4-ethylbenzenesulfonate.
What is the SMILES notation for 3-trimethylsilylpropyl 4-ethylbenzenesulfonate?
The canonical SMILES for 3-trimethylsilylpropyl 4-ethylbenzenesulfonate is CCc1ccc(S(=O)(=O)OCCC[Si](C)(C)C)cc1.
What is the InChIKey of 3-trimethylsilylpropyl 4-ethylbenzenesulfonate?
The InChIKey is HWKIERIVGAKHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3SSi/c1-5-13-7-9-14(10-8-13)18(15,16)17-11-6-12-19(2,3)4/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of 3-trimethylsilylpropyl 4-ethylbenzenesulfonate?
3-trimethylsilylpropyl 4-ethylbenzenesulfonate has a molecular weight of 300.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trimethylsilylpropyl 4-ethylbenzenesulfonate is sourced from PubChem (CID 21102850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).