3-trimethylsilylpropyl benzenesulfonate

C12H20O3SSi — CID 21102851

IUPAC3-trimethylsilylpropyl benzenesulfonate
SMILESC[Si](C)(C)CCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H20O3SSi/c1-17(2,3)11-7-10-15-16(13,14)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyIKAZKYYFWJLRIS-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.12
Rot. Bonds6

About 3-trimethylsilylpropyl benzenesulfonate

3-trimethylsilylpropyl benzenesulfonate (PubChem CID 21102851) has the molecular formula C12H20O3SSi and a molecular weight of 272.44 g/mol. Its IUPAC name is 3-trimethylsilylpropyl benzenesulfonate.

Molecular Properties

Compound Name3-trimethylsilylpropyl benzenesulfonate
PubChem CID21102851
Molecular FormulaC12H20O3SSi
Molecular Weight272.44 g/mol
Exact Mass272.09
IUPAC Name3-trimethylsilylpropyl benzenesulfonate
SMILESC[Si](C)(C)CCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H20O3SSi/c1-17(2,3)11-7-10-15-16(13,14)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyIKAZKYYFWJLRIS-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.12
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'}

Analyze 3-trimethylsilylpropyl benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl benzenesulfonate
CID 6630
Ethyl benzenesulfonate
CID 10585
Propyl benzenesulfonate
CID 220447
Butyl benzenesulfonate
CID 6642
Methyl benzenesulfinate
CID 2759784
2-Propyn-1-ol, 1-benzenesulfonate
CID 80273
Isopropyl benzenesulfonate
CID 12441430
Trimethylsilyl benzenesulphonate
CID 87351
Phenyl Trimethylsilylmethyl Sulfone
CID 3290840
Isobutyl benzenesulfonate
CID 6365182
Benzenesulfinic acid isopropyl ester
CID 555960
Ethyl benzenesulfinate
CID 6421224

Frequently Asked Questions

What is the IUPAC name of 3-trimethylsilylpropyl benzenesulfonate?
The IUPAC name of 3-trimethylsilylpropyl benzenesulfonate (CID 21102851) is 3-trimethylsilylpropyl benzenesulfonate.
What is the SMILES notation for 3-trimethylsilylpropyl benzenesulfonate?
The canonical SMILES for 3-trimethylsilylpropyl benzenesulfonate is C[Si](C)(C)CCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-trimethylsilylpropyl benzenesulfonate?
The InChIKey is IKAZKYYFWJLRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3SSi/c1-17(2,3)11-7-10-15-16(13,14)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3.
What are the key properties of 3-trimethylsilylpropyl benzenesulfonate?
3-trimethylsilylpropyl benzenesulfonate has a molecular weight of 272.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trimethylsilylpropyl benzenesulfonate is sourced from PubChem (CID 21102851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).