(2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate

C13H20O3SSi — CID 87334491

IUPAC(2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate
SMILESCC1C(OS(=O)(=O)c2ccccc2)C1[Si](C)(C)C
InChIInChI=1S/C13H20O3SSi/c1-10-12(13(10)18(2,3)4)16-17(14,15)11-8-6-5-7-9-11/h5-10,12-13H,1-4H3
InChIKeyBALNNORTPOYEDT-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.12
Rot. Bonds4

About (2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate

(2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate (PubChem CID 87334491) has the molecular formula C13H20O3SSi and a molecular weight of 284.45 g/mol. Its IUPAC name is (2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate.

Molecular Properties

Compound Name(2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate
PubChem CID87334491
Molecular FormulaC13H20O3SSi
Molecular Weight284.45 g/mol
Exact Mass284.09
IUPAC Name(2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate
SMILESCC1C(OS(=O)(=O)c2ccccc2)C1[Si](C)(C)C
InChIInChI=1S/C13H20O3SSi/c1-10-12(13(10)18(2,3)4)16-17(14,15)11-8-6-5-7-9-11/h5-10,12-13H,1-4H3
InChIKeyBALNNORTPOYEDT-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate?
The IUPAC name of (2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate (CID 87334491) is (2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate.
What is the SMILES notation for (2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate?
The canonical SMILES for (2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate is CC1C(OS(=O)(=O)c2ccccc2)C1[Si](C)(C)C.
What is the InChIKey of (2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate?
The InChIKey is BALNNORTPOYEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3SSi/c1-10-12(13(10)18(2,3)4)16-17(14,15)11-8-6-5-7-9-11/h5-10,12-13H,1-4H3.
What are the key properties of (2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate?
(2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate has a molecular weight of 284.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate is sourced from PubChem (CID 87334491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).