2-trimethylsilylethyl 2-(benzenesulfonyl)acetate

C13H20O4SSi — CID 167363207

IUPAC2-trimethylsilylethyl 2-(benzenesulfonyl)acetate
SMILESC[Si](C)(C)CCOC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O4SSi/c1-19(2,3)10-9-17-13(14)11-18(15,16)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyFJNBDABURJXADG-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.34
Rot. Bonds6

About 2-trimethylsilylethyl 2-(benzenesulfonyl)acetate

2-trimethylsilylethyl 2-(benzenesulfonyl)acetate (PubChem CID 167363207) has the molecular formula C13H20O4SSi and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-(benzenesulfonyl)acetate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-(benzenesulfonyl)acetate
PubChem CID167363207
Molecular FormulaC13H20O4SSi
Molecular Weight300.45 g/mol
Exact Mass300.09
IUPAC Name2-trimethylsilylethyl 2-(benzenesulfonyl)acetate
SMILESC[Si](C)(C)CCOC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O4SSi/c1-19(2,3)10-9-17-13(14)11-18(15,16)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyFJNBDABURJXADG-UHFFFAOYSA-N
XLogP2.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl 2-(benzenesulfonyl)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-(benzenesulfonyl)acetate?
The IUPAC name of 2-trimethylsilylethyl 2-(benzenesulfonyl)acetate (CID 167363207) is 2-trimethylsilylethyl 2-(benzenesulfonyl)acetate.
What is the SMILES notation for 2-trimethylsilylethyl 2-(benzenesulfonyl)acetate?
The canonical SMILES for 2-trimethylsilylethyl 2-(benzenesulfonyl)acetate is C[Si](C)(C)CCOC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-trimethylsilylethyl 2-(benzenesulfonyl)acetate?
The InChIKey is FJNBDABURJXADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4SSi/c1-19(2,3)10-9-17-13(14)11-18(15,16)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3.
What are the key properties of 2-trimethylsilylethyl 2-(benzenesulfonyl)acetate?
2-trimethylsilylethyl 2-(benzenesulfonyl)acetate has a molecular weight of 300.45 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-(benzenesulfonyl)acetate is sourced from PubChem (CID 167363207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).