tert-butyl cyclopentanesulfonate

C9H18O3S — CID 22436826

IUPACtert-butyl cyclopentanesulfonate
SMILESCC(C)(C)OS(=O)(=O)C1CCCC1
InChIInChI=1S/C9H18O3S/c1-9(2,3)12-13(10,11)8-6-4-5-7-8/h8H,4-7H2,1-3H3
InChIKeyHJSKNNBQSITLCG-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl cyclopentanesulfonate

tert-butyl cyclopentanesulfonate (PubChem CID 22436826) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is tert-butyl cyclopentanesulfonate.

Molecular Properties

Compound Nametert-butyl cyclopentanesulfonate
PubChem CID22436826
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Nametert-butyl cyclopentanesulfonate
SMILESCC(C)(C)OS(=O)(=O)C1CCCC1
InChIInChI=1S/C9H18O3S/c1-9(2,3)12-13(10,11)8-6-4-5-7-8/h8H,4-7H2,1-3H3
InChIKeyHJSKNNBQSITLCG-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl cyclopentanesulfonate?
The IUPAC name of tert-butyl cyclopentanesulfonate (CID 22436826) is tert-butyl cyclopentanesulfonate.
What is the SMILES notation for tert-butyl cyclopentanesulfonate?
The canonical SMILES for tert-butyl cyclopentanesulfonate is CC(C)(C)OS(=O)(=O)C1CCCC1.
What is the InChIKey of tert-butyl cyclopentanesulfonate?
The InChIKey is HJSKNNBQSITLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-9(2,3)12-13(10,11)8-6-4-5-7-8/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl cyclopentanesulfonate?
tert-butyl cyclopentanesulfonate has a molecular weight of 206.31 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl cyclopentanesulfonate is sourced from PubChem (CID 22436826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).